2-amino-4-(benzylamino)benzoic acid

C14H14N2O2 — CID 104500082

IUPAC2-amino-4-(benzylamino)benzoic acid
SMILESNc1cc(NCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H14N2O2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2,(H,17,18)
InChIKeyPWOHUQHDDKEKIG-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.58
Rot. Bonds4

About 2-amino-4-(benzylamino)benzoic acid

2-amino-4-(benzylamino)benzoic acid (PubChem CID 104500082) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-amino-4-(benzylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(benzylamino)benzoic acid
PubChem CID104500082
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-amino-4-(benzylamino)benzoic acid
SMILESNc1cc(NCc2ccccc2)ccc1C(=O)O
InChIInChI=1S/C14H14N2O2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2,(H,17,18)
InChIKeyPWOHUQHDDKEKIG-UHFFFAOYSA-N
XLogP2.58
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-(benzylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylamino)-2-bromobenzoic acid
CID 107281682
2-amino-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzoic acid
CID 104500786
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-amino-4-[(3-amino-3-oxopropyl)amino]benzoic acid
CID 104500261
1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
2-amino-4-(3-phenoxypropylamino)benzoic acid
CID 104500559
2-amino-4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 104500809
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
2-amino-4-[(2-chloro-6-methoxyphenyl)methylamino]benzoic acid
CID 103293324
2-amino-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]benzoic acid
CID 113419845
4-[(3-chlorophenyl)methylamino]phthalic acid
CID 67019673
2-amino-5-[(2-bromophenyl)methylamino]benzoic acid
CID 61413975

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(benzylamino)benzoic acid?
The IUPAC name of 2-amino-4-(benzylamino)benzoic acid (CID 104500082) is 2-amino-4-(benzylamino)benzoic acid.
What is the SMILES notation for 2-amino-4-(benzylamino)benzoic acid?
The canonical SMILES for 2-amino-4-(benzylamino)benzoic acid is Nc1cc(NCc2ccccc2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-(benzylamino)benzoic acid?
The InChIKey is PWOHUQHDDKEKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-13-8-11(6-7-12(13)14(17)18)16-9-10-4-2-1-3-5-10/h1-8,16H,9,15H2,(H,17,18).
What are the key properties of 2-amino-4-(benzylamino)benzoic acid?
2-amino-4-(benzylamino)benzoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(benzylamino)benzoic acid is sourced from PubChem (CID 104500082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).