3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid

C16H16N2O3 — CID 82546270

IUPAC3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccccc1CN
InChIInChI=1S/C16H16N2O3/c1-10-6-7-11(16(20)21)8-14(10)18-15(19)13-5-3-2-4-12(13)9-17/h2-8H,9,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyLFUWZJTXBNRCNX-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.40
Rot. Bonds4

About 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid

3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid (PubChem CID 82546270) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
PubChem CID82546270
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)c1ccccc1CN
InChIInChI=1S/C16H16N2O3/c1-10-6-7-11(16(20)21)8-14(10)18-15(19)13-5-3-2-4-12(13)9-17/h2-8H,9,17H2,1H3,(H,18,19)(H,20,21)
InChIKeyLFUWZJTXBNRCNX-UHFFFAOYSA-N
XLogP2.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-ethoxybenzoyl)amino]-4-methylbenzoic acid
CID 16789136
5-[[2-(aminomethyl)benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 110451899
2-(aminomethyl)-N-(4-hydroxy-2-methylphenyl)benzamide
CID 82546852
4-methyl-3-[(2-methylphenyl)methylamino]benzoic acid
CID 17059873
4-methyl-3-[(9-methylidenefluorene-1-carbonyl)amino]benzoic acid
CID 143780380
3-[(5-bromonaphthalene-1-carbonyl)amino]-4-methylbenzoic acid
CID 28668607
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338
N-[2-(aminomethyl)phenyl]-2,4-dimethylbenzamide
CID 16772806
4-methyl-3-(pyridine-2-carbonylamino)benzoic acid
CID 16771811
N-(2,5-dimethylphenyl)-2-(2-phenylethyl)benzamide
CID 19167579
3-[(2-methoxypyridine-3-carbonyl)amino]-4-methylbenzoic acid
CID 43350893
N-(4-acetylphenyl)-2-(aminomethyl)benzamide
CID 82546626

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid (CID 82546270) is 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)c1ccccc1CN.
What is the InChIKey of 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid?
The InChIKey is LFUWZJTXBNRCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-6-7-11(16(20)21)8-14(10)18-15(19)13-5-3-2-4-12(13)9-17/h2-8H,9,17H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid?
3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)benzoyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 82546270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).