3-[[4-(carboxymethyl)anilino]methyl]benzoic acid

C16H15NO4 — CID 82095805

IUPAC3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4/c18-15(19)9-11-4-6-14(7-5-11)17-10-12-2-1-3-13(8-12)16(20)21/h1-8,17H,9-10H2,(H,18,19)(H,20,21)
InChIKeyWFWHYGCNBGPJPD-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.62
Rot. Bonds6

About 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid

3-[[4-(carboxymethyl)anilino]methyl]benzoic acid (PubChem CID 82095805) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
PubChem CID82095805
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name3-[[4-(carboxymethyl)anilino]methyl]benzoic acid
SMILESO=C(O)Cc1ccc(NCc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C16H15NO4/c18-15(19)9-11-4-6-14(7-5-11)17-10-12-2-1-3-13(8-12)16(20)21/h1-8,17H,9-10H2,(H,18,19)(H,20,21)
InChIKeyWFWHYGCNBGPJPD-UHFFFAOYSA-N
XLogP2.62
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-piperidin-1-ylethyl)anilino]methyl]benzoic acid
CID 122029535
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
3-[4-[(3-carbamoylphenyl)methylamino]phenyl]propanoic acid
CID 24825506
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
3-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033836
3-[(1-benzothiophen-5-ylamino)methyl]benzoic acid
CID 103252357
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid (CID 82095805) is 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid is O=C(O)Cc1ccc(NCc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid?
The InChIKey is WFWHYGCNBGPJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15(19)9-11-4-6-14(7-5-11)17-10-12-2-1-3-13(8-12)16(20)21/h1-8,17H,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid?
3-[[4-(carboxymethyl)anilino]methyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(carboxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 82095805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).