3-(aminomethyl)-4-(carboxymethyl)benzoic acid

C10H11NO4 — CID 171318180

IUPAC3-(aminomethyl)-4-(carboxymethyl)benzoic acid
SMILESNCc1cc(C(=O)O)ccc1CC(=O)O
InChIInChI=1S/C10H11NO4/c11-5-8-3-7(10(14)15)2-1-6(8)4-9(12)13/h1-3H,4-5,11H2,(H,12,13)(H,14,15)
InChIKeyBZFNVELKTCBLBW-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.47
Rot. Bonds4

About 3-(aminomethyl)-4-(carboxymethyl)benzoic acid

3-(aminomethyl)-4-(carboxymethyl)benzoic acid (PubChem CID 171318180) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(carboxymethyl)benzoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-(carboxymethyl)benzoic acid
PubChem CID171318180
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name3-(aminomethyl)-4-(carboxymethyl)benzoic acid
SMILESNCc1cc(C(=O)O)ccc1CC(=O)O
InChIInChI=1S/C10H11NO4/c11-5-8-3-7(10(14)15)2-1-6(8)4-9(12)13/h1-3H,4-5,11H2,(H,12,13)(H,14,15)
InChIKeyBZFNVELKTCBLBW-UHFFFAOYSA-N
XLogP0.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(bromomethyl)-3-(carboxymethyl)benzoic acid
CID 91883839
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-acetamido-3-(aminomethyl)benzoic acid
CID 19359198
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
1-(aminomethyl)-4-carboxy-2-(sulfinatoamino)benzene
CID 168756210
4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469
4-(2-aminoethyl)-3-hydroxybenzoic acid;hydrobromide
CID 119031649
3,4-didodecylbenzoic acid
CID 71073316
1-[4-amino-3-(aminomethyl)phenyl]-2,2,2-trifluoroethanone
CID 174926902
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(carboxymethyl)benzoic acid?
The IUPAC name of 3-(aminomethyl)-4-(carboxymethyl)benzoic acid (CID 171318180) is 3-(aminomethyl)-4-(carboxymethyl)benzoic acid.
What is the SMILES notation for 3-(aminomethyl)-4-(carboxymethyl)benzoic acid?
The canonical SMILES for 3-(aminomethyl)-4-(carboxymethyl)benzoic acid is NCc1cc(C(=O)O)ccc1CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-4-(carboxymethyl)benzoic acid?
The InChIKey is BZFNVELKTCBLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c11-5-8-3-7(10(14)15)2-1-6(8)4-9(12)13/h1-3H,4-5,11H2,(H,12,13)(H,14,15).
What are the key properties of 3-(aminomethyl)-4-(carboxymethyl)benzoic acid?
3-(aminomethyl)-4-(carboxymethyl)benzoic acid has a molecular weight of 209.20 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(carboxymethyl)benzoic acid is sourced from PubChem (CID 171318180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).