4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid

C15H14ClNO3 — CID 43736136

IUPAC4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C15H14ClNO3/c1-9-6-10(15(19)20)2-4-13(9)17-8-11-7-12(16)3-5-14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyGUJXOMIWUTXDFT-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.66
Rot. Bonds4

About 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid

4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid (PubChem CID 43736136) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
PubChem CID43736136
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C15H14ClNO3/c1-9-6-10(15(19)20)2-4-13(9)17-8-11-7-12(16)3-5-14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20)
InChIKeyGUJXOMIWUTXDFT-UHFFFAOYSA-N
XLogP3.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
3-[(5-chloro-2-hydroxyphenyl)methylamino]benzoic acid
CID 43321865
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-[(2-hydroxyphenyl)methylamino]-4-methylbenzoic acid
CID 43727465
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059337
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
CID 43729647
3-[(4-chloro-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 114256104
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid (CID 43736136) is 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid?
The InChIKey is GUJXOMIWUTXDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-9-6-10(15(19)20)2-4-13(9)17-8-11-7-12(16)3-5-14(11)18/h2-7,17-18H,8H2,1H3,(H,19,20).
What are the key properties of 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid?
4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 43736136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).