3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

C14H18ClNO3 — CID 113277184

IUPAC3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C14H18ClNO3/c15-12-5-2-6-13(17)11(12)8-16-10-4-1-3-9(7-10)14(18)19/h2,5-6,9-10,16-17H,1,3-4,7-8H2,(H,18,19)
InChIKeyGNUHZKATHFXSQH-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.78
Rot. Bonds4

About 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid

3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 113277184) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID113277184
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2c(O)cccc2Cl)C1
InChIInChI=1S/C14H18ClNO3/c15-12-5-2-6-13(17)11(12)8-16-10-4-1-3-9(7-10)14(18)19/h2,5-6,9-10,16-17H,1,3-4,7-8H2,(H,18,19)
InChIKeyGNUHZKATHFXSQH-UHFFFAOYSA-N
XLogP2.78
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-[(2-bromo-3-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 167902405
3-chloro-2-[[(2-methyloxan-4-yl)amino]methyl]phenol
CID 113346316
3-[(2-chloro-6-hydroxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 114322222
3-chloro-2-[[(1-oxothian-4-yl)amino]methyl]phenol
CID 104665764
3-[(3-chloro-4-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 81157197
3-[(2,6-dichlorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 63042404
3-[(3-cyclopropylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 79978495
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
4-[(2-chloro-6-ethylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509713
3-chloro-2-[[(1-ethylpiperidin-3-yl)amino]methyl]phenol
CID 78959324
N-[(2,6-dichlorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64741298
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid (CID 113277184) is 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2c(O)cccc2Cl)C1.
What is the InChIKey of 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is GNUHZKATHFXSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-12-5-2-6-13(17)11(12)8-16-10-4-1-3-9(7-10)14(18)19/h2,5-6,9-10,16-17H,1,3-4,7-8H2,(H,18,19).
What are the key properties of 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid?
3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 283.75 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-hydroxyphenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113277184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).