1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid

C16H22ClNO2 — CID 107449394

IUPAC1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)12-4-3-9-16(10-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyXCBIGXLJAZUDIX-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.42
Rot. Bonds4

About 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid

1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 107449394) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID107449394
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C16H22ClNO2/c1-11(2)12-4-3-9-16(10-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyXCBIGXLJAZUDIX-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503
methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449387
methyl 1-(4-chloroanilino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 63525579
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
1-(4-chloroanilino)-4-ethylcycloheptane-1-carboxylic acid
CID 65085660
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
3-cyclopropyl-1-(4-methylanilino)cyclohexane-1-carboxylic acid
CID 64624031
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
(1-anilinocyclopentyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 166781988

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid (CID 107449394) is 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCCC(Nc2ccc(Cl)cc2)(C(=O)O)C1.
What is the InChIKey of 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is XCBIGXLJAZUDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11(2)12-4-3-9-16(10-12,15(19)20)18-14-7-5-13(17)6-8-14/h5-8,11-12,18H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid?
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107449394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).