Athanor by arbastro
download
Library

EDC

Athanor · official

C8H17N3 · 155.24 g/mol

IUPAC name: 3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine

Also called EDCI, EDAC, 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide, peptide coupling

Reagents
Open in Athanor
The structure of EDC
Drawn from its SMILES with RDKit
CorrosiveAcute toxicityHarmful or irritantHealth hazardDangerHarmful if swallowed · Toxic in contact with skin · Causes severe skin burns and eye damage · Causes skin irritation · May cause an allergic skin reaction · May cause allergy or asthma symptoms or breathing difficulties if inhaled · May causes damage to organs through prolonged or repeated exposure · Very toxic to aquatic life · Very toxic to aquatic life with long lasting effects

Names and identifiers

IUPAC name
3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine
Synonyms
EDCI, EDAC, 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide
+ 38 more

peptide coupling, ETHYLDIMETHYLAMINOPROPYL CARBODIIMIDE, RJ5OZG6I4A, 1,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, 1-Ethyl-3-(3-(dimethylamino)propyl)carbodiimide, 1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide, DTXSID60865258, 3-(3-dimethylaminopropyl)-1-ethylcarbodiimide, 1-ethyl-3-[3-(dimethylamino)propyl]carbodiimide, EDAP-Carbodiimide, EDAP Carbodiimide, RefChem:596586, DTXCID90813686, Carbodiimide, Ethyldimethylaminopropyl, 217-579-2, 1-(3-DIMETHYLAMINOPROPYL)-3-ETHYLCARBODIIMIDE, N1-((Ethylimino)methylene)-N3,N3-dimethylpropane-1,3-diamine, 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide, N-(3-Dimethylaminopropyl)-N'-ethylcarbodiimide, MFCD00044916, 3-(ethyliminomethylideneamino)-N,N-dimethylpropan-1-amine, N-Ethyl-N'-(3-dimethylaminopropyl)carbodiimide, N-[3-(Dimethylamino)propyl]-N'-ethylcarbodiimide, (3-(Dimethylamino)propyl)ethylcarbodiimide, [3-(Dimethylamino)propyl]ethylcarbodiimide, 1-ethyl-3-(dimethylaminopropyl)carbodiimide, N'-(3-dimethylaminopropyl)-N-ethylcarbodiimide, EDC.HCl, NSC97064, 1-ethyl-3-[3-dimethylaminopropyl]carbodiimide, N-(3-(dimethylamino)propyl)-N'-ethylcarbodiimide, N-ethyl-N'-[3-(dimethylamino)propyl]carbodiimide, N-ethyl-N'-{3-(dimethylamino)propyl}carbodiimide, UNII-RJ5OZG6I4A, EDAC free base, 1-[3-(Dimethylamino)propyl]-3-ethylcarbodiimide, EINECS 217-579-2, 1-Ethyl-3-(3-dimethylaminopropyl)carbodiimide, hydrochloride

Molecular formula
C8H17N3
Empirical formula
C8H17N3
Molecular weight
155.24 g/mol
Exact mass
155.14225
CAS number
1892-57-5
PubChem CID
15908
Canonical SMILES
CCN=C=NCCCN(C)C
Isomeric SMILES
CCN=C=NCCCN(C)C
InChI
InChI=1S/C8H17N3/c1-4-9-8-10-6-5-7-11(2)3/h4-7H2,1-3H3
InChIKey
LMDZBCPBFSXMTL-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
11
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.88
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
5
TPSA (Ų)
28
Formal charge
0
XLogP3
1.9 PubChem
Complexity
134 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C61.89%
  • H11.04%
  • N27.07%

Isotope pattern

100%155.14210.0%156.145157.148

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.13 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.19 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.37 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 155.25
  • log P ≤ 5 (Crippen): 1.13
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 62 company reports to ECHA. Source [1].

  • Corrosive
  • Acute toxicity
  • Harmful or irritant
  • Health hazard
  • Environmental hazard
  • H302Harmful if swallowed (32.3% of reports)
  • H311Toxic in contact with skin (16.1% of reports)
  • H314Causes severe skin burns and eye damage (87.1% of reports)
  • H315Causes skin irritation (12.9% of reports)
  • H317May cause an allergic skin reaction (30.6% of reports)
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled (14.5% of reports)
  • H373May causes damage to organs through prolonged or repeated exposure (16.1% of reports)
  • H400Very toxic to aquatic life (16.1% of reports)
  • H410Very toxic to aquatic life with long lasting effects (16.1% of reports)

Precautionary statements: P233, P260, P261, P262, P264, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P342+P316, P361+P364, P362+P364, P363, P391, P403, P405, P501

Safety data sheets on the supplier’s page: BOC Sciences, Clearsynth, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  4. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  5. ·Literature on PubChem

Data last updated 2026-10-14.