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

C16H16ClNO3 — CID 43736351

IUPAC2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(C)c1O
InChIInChI=1S/C16H16ClNO3/c1-9-5-11(6-10(2)15(9)19)8-18-12-3-4-14(17)13(7-12)16(20)21/h3-7,18-19H,8H2,1-2H3,(H,20,21)
InChIKeyWYHPZKDTPZASPI-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid

2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid (PubChem CID 43736351) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
PubChem CID43736351
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
SMILESCc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(C)c1O
InChIInChI=1S/C16H16ClNO3/c1-9-5-11(6-10(2)15(9)19)8-18-12-3-4-14(17)13(7-12)16(20)21/h3-7,18-19H,8H2,1-2H3,(H,20,21)
InChIKeyWYHPZKDTPZASPI-UHFFFAOYSA-N
XLogP3.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
4-[(3-chloro-4-hydroxyanilino)methyl]-2,6-dimethylphenol
CID 107677940
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
CID 83230245
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43321816
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2,6-dimethyl-4-[(4-methylanilino)methyl]phenol
CID 28932362
2-chloro-5-[(1,2,5-trimethylpyrrol-3-yl)methylamino]benzoic acid
CID 62474405
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002
4-[(4-ethylanilino)methyl]-2,6-dimethylphenol
CID 28932346
2-chloro-5-[(5-methyl-1H-imidazol-4-yl)methylamino]benzoic acid
CID 62741745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid (CID 43736351) is 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid is Cc1cc(CNc2ccc(Cl)c(C(=O)O)c2)cc(C)c1O.
What is the InChIKey of 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
The InChIKey is WYHPZKDTPZASPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-9-5-11(6-10(2)15(9)19)8-18-12-3-4-14(17)13(7-12)16(20)21/h3-7,18-19H,8H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid?
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid has a molecular weight of 305.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid is sourced from PubChem (CID 43736351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).