1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid

C15H20ClNO2 — CID 64755570

IUPAC1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2ccc(Cl)cc2)(C(=O)O)C(C)C1
InChIInChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,11(2)9-10)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyIEGCDQBKHUNFAB-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.03
Rot. Bonds3

About 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid

1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64755570) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID64755570
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2ccc(Cl)cc2)(C(=O)O)C(C)C1
InChIInChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,11(2)9-10)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyIEGCDQBKHUNFAB-UHFFFAOYSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321397
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 82856204
methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
CID 54890558
1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid
CID 64756177
2,4-dimethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64756379
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069
1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
CID 65085660
2,4-dimethyl-1-(methylamino)cyclohexane-1-carboxamide
CID 64754739
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid (CID 64755570) is 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid is CC1CCC(Nc2ccc(Cl)cc2)(C(=O)O)C(C)C1.
What is the InChIKey of 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is IEGCDQBKHUNFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,11(2)9-10)17-13-5-3-12(16)4-6-13/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid?
1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64755570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).