3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid

C16H17NO3 — CID 43321816

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)cc(C)c1O
InChIInChI=1S/C16H17NO3/c1-10-6-12(7-11(2)15(10)18)9-17-14-5-3-4-13(8-14)16(19)20/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyGFEQEJFAPMWUHP-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.32
Rot. Bonds4

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid (PubChem CID 43321816) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
PubChem CID43321816
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2cccc(C(=O)O)c2)cc(C)c1O
InChIInChI=1S/C16H17NO3/c1-10-6-12(7-11(2)15(10)18)9-17-14-5-3-4-13(8-14)16(19)20/h3-8,17-18H,9H2,1-2H3,(H,19,20)
InChIKeyGFEQEJFAPMWUHP-UHFFFAOYSA-N
XLogP3.32
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
3-[(4-hydroxy-3-methoxyphenyl)methylamino]benzoic acid
CID 43217223
3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
3-(benzylamino)benzoic acid;3-(benzylamino)-N-propan-2-ylbenzamide
CID 158813508
N-[(4-hydroxy-3,5-dimethylphenyl)methyl]benzamide
CID 47216049
3-[(2-chloro-6-hydroxyphenyl)methylamino]benzoic acid
CID 114317931
3-[[4-[(3-carboxyphenoxy)methyl]phenyl]methylamino]benzoic acid
CID 118636142
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
3-[[3-(trifluoromethyl)anilino]methyl]benzoic acid
CID 82095988
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid (CID 43321816) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid is Cc1cc(CNc2cccc(C(=O)O)c2)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The InChIKey is GFEQEJFAPMWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-6-12(7-11(2)15(10)18)9-17-14-5-3-4-13(8-14)16(19)20/h3-8,17-18H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43321816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).