1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid

C14H18ClNO2 — CID 60994323

IUPAC1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-10-4-2-3-9-14(10,13(17)18)16-12-7-5-11(15)6-8-12/h5-8,10,16H,2-4,9H2,1H3,(H,17,18)
InChIKeyDWKPVJMBRVNAED-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.79
Rot. Bonds3

About 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid

1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid (PubChem CID 60994323) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
PubChem CID60994323
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCCC1(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H18ClNO2/c1-10-4-2-3-9-14(10,13(17)18)16-12-7-5-11(15)6-8-12/h5-8,10,16H,2-4,9H2,1H3,(H,17,18)
InChIKeyDWKPVJMBRVNAED-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 294983
2-((2-Chlorophenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2838863
2-{[(5-Chloro-2-methylphenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 588271
1-(4-Chloroanilino)cyclopentanecarboxylic acid
CID 242360
1-[(2-Chlorophenyl)amino]cyclopentanecarboxylic acid
CID 243093
2-[[(3-Chlorophenyl)amino]carbonyl]cyclohexanecarboxylic acid
CID 4323415
Cis-N-(2-chlorophenyl)hexahydrophthalamic acid
CID 786078
cis-N-(3-Chloro-2-methylphenyl)hexahydrophthalamic acid
CID 2838477
6-[(4-Chlorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2912185
2-(4-Chloroanilino)-3-methylpentanoic acid
CID 20482754
2-{[(4-Chloro-2-fluorophenyl)amino]carbonyl}cyclohexanecarboxylic acid
CID 2966954
2-(4-Chloro-2-fluoroanilino)-2-phenylacetic acid
CID 70135241

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid (CID 60994323) is 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid is CC1CCCCC1(Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is DWKPVJMBRVNAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-4-2-3-9-14(10,13(17)18)16-12-7-5-11(15)6-8-12/h5-8,10,16H,2-4,9H2,1H3,(H,17,18).
What are the key properties of 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid?
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 60994323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).