3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid

C14H23N3O2 — CID 70363525

IUPAC3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid
SMILESCCN(CC)CCCc1c(C(=O)O)ccc(N)c1N
InChIInChI=1S/C14H23N3O2/c1-3-17(4-2)9-5-6-10-11(14(18)19)7-8-12(15)13(10)16/h7-8H,3-6,9,15-16H2,1-2H3,(H,18,19)
InChIKeyRAISPOZXBLVJOB-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.82
Rot. Bonds7

About 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid

3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid (PubChem CID 70363525) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid.

Molecular Properties

Compound Name3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid
PubChem CID70363525
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid
SMILESCCN(CC)CCCc1c(C(=O)O)ccc(N)c1N
InChIInChI=1S/C14H23N3O2/c1-3-17(4-2)9-5-6-10-11(14(18)19)7-8-12(15)13(10)16/h7-8H,3-6,9,15-16H2,1-2H3,(H,18,19)
InChIKeyRAISPOZXBLVJOB-UHFFFAOYSA-N
XLogP1.82
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-2-[2-(dibutylamino)ethyl]benzoate
CID 19862807
3,4-diamino-2-(hydroxymethyl)benzoic acid
CID 163777335
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
2-aminobenzoic acid;N,N-diethylethanamine
CID 69228024
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
4-[3-(diethylamino)propylamino]-2-methylbenzoic acid
CID 81281767
1-[2-amino-4-[3-(diethylamino)propyl-ethylamino]phenyl]ethanone
CID 102991273
4-amino-2-[2-(diethylamino)ethoxy]benzoic acid
CID 56992725
2-amino-N-[4-(diethylamino)butyl]-5-methylbenzamide
CID 110485996
3-(2,6-dimethylphenyl)-N,N-diethylpropan-1-amine
CID 3024726

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid?
The IUPAC name of 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid (CID 70363525) is 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid.
What is the SMILES notation for 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid?
The canonical SMILES for 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid is CCN(CC)CCCc1c(C(=O)O)ccc(N)c1N.
What is the InChIKey of 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid?
The InChIKey is RAISPOZXBLVJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-3-17(4-2)9-5-6-10-11(14(18)19)7-8-12(15)13(10)16/h7-8H,3-6,9,15-16H2,1-2H3,(H,18,19).
What are the key properties of 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid?
3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-[3-(diethylamino)propyl]benzoic acid is sourced from PubChem (CID 70363525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).