2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid

C14H18ClNO3 — CID 106137645

IUPAC2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C14H18ClNO3/c15-13-7-10(3-6-12(13)14(18)19)16-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,16-17H,1-2,4-5,8H2,(H,18,19)
InChIKeyDFJHAUPAEARFQD-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.00
Rot. Bonds4

About 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid

2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid (PubChem CID 106137645) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
PubChem CID106137645
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCC(O)CC2)cc1Cl
InChIInChI=1S/C14H18ClNO3/c15-13-7-10(3-6-12(13)14(18)19)16-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,16-17H,1-2,4-5,8H2,(H,18,19)
InChIKeyDFJHAUPAEARFQD-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic 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

2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 106124243
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
CID 80554039
2-chloro-4-[(4-cyclohexylphenyl)methylamino]benzoic acid
CID 135241315

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid (CID 106137645) is 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid is O=C(O)c1ccc(NCC2CCC(O)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid?
The InChIKey is DFJHAUPAEARFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c15-13-7-10(3-6-12(13)14(18)19)16-8-9-1-4-11(17)5-2-9/h3,6-7,9,11,16-17H,1-2,4-5,8H2,(H,18,19).
What are the key properties of 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid?
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 106137645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).