1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid

C15H20ClNO2 — CID 64745463

IUPAC1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2ccccc2Cl)(C(=O)O)CC1C
InChIInChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,9-11(10)2)17-13-6-4-3-5-12(13)16/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyYXPJHDXTFIEQPL-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.03
Rot. Bonds3

About 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid

1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 64745463) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID64745463
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
SMILESCC1CCC(Nc2ccccc2Cl)(C(=O)O)CC1C
InChIInChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,9-11(10)2)17-13-6-4-3-5-12(13)16/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19)
InChIKeyYXPJHDXTFIEQPL-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid (CID 64745463) is 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid is CC1CCC(Nc2ccccc2Cl)(C(=O)O)CC1C.
What is the InChIKey of 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is YXPJHDXTFIEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-7-8-15(14(18)19,9-11(10)2)17-13-6-4-3-5-12(13)16/h3-6,10-11,17H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid?
1-(2-chloroanilino)-3,4-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-(2-chloroanilino)-3,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 64745463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).