4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid

C16H15NO4 — CID 65348016

IUPAC4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c1-10-8-13(16(20)21)6-7-14(10)17-9-11-2-4-12(5-3-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLRQPVLHVBFBYQA-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.00
Rot. Bonds5

About 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid

4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 65348016) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID65348016
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H15NO4/c1-10-8-13(16(20)21)6-7-14(10)17-9-11-2-4-12(5-3-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyLRQPVLHVBFBYQA-UHFFFAOYSA-N
XLogP3.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-methylphenyl)methylamino]-3-methylbenzoic acid
CID 66472608
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
4-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methylbenzoic acid
CID 43736031
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
3-methyl-4-(pyridin-2-ylmethylamino)benzoic acid
CID 6472477

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid (CID 65348016) is 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is LRQPVLHVBFBYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10-8-13(16(20)21)6-7-14(10)17-9-11-2-4-12(5-3-11)15(18)19/h2-8,17H,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 285.30 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 65348016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).