2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one

C16H22ClNO — CID 102017033

IUPAC2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)C(Nc1ccc(Cl)cc1)C1CCCCC1=O
InChIInChI=1S/C16H22ClNO/c1-11(2)16(14-5-3-4-6-15(14)19)18-13-9-7-12(17)8-10-13/h7-11,14,16,18H,3-6H2,1-2H3
InChIKeyQZYKLECGZJRRHE-UHFFFAOYSA-N
MW279.81 g/mol
LogP4.54
Rot. Bonds4

About 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one

2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one (PubChem CID 102017033) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one
PubChem CID102017033
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one
SMILESCC(C)C(Nc1ccc(Cl)cc1)C1CCCCC1=O
InChIInChI=1S/C16H22ClNO/c1-11(2)16(14-5-3-4-6-15(14)19)18-13-9-7-12(17)8-10-13/h7-11,14,16,18H,3-6H2,1-2H3
InChIKeyQZYKLECGZJRRHE-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
N-(4-chlorophenyl)-2-oxocyclohexane-1-carboxamide
CID 581272
(2R)-2-[(R)-anilino-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 102187567
(2R)-2-[(S)-(3,4-dichloroanilino)-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 102187564
2-[4-(4-chloroanilino)piperidin-1-yl]cyclohexan-1-one
CID 86594083
2-[anilino-(2-chlorophenyl)methyl]cyclohexan-1-one
CID 74412349
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[1-(4-chlorophenyl)ethyl-methylamino]cyclohexan-1-one
CID 62980236
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one?
The IUPAC name of 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one (CID 102017033) is 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one?
The canonical SMILES for 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one is CC(C)C(Nc1ccc(Cl)cc1)C1CCCCC1=O.
What is the InChIKey of 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one?
The InChIKey is QZYKLECGZJRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-11(2)16(14-5-3-4-6-15(14)19)18-13-9-7-12(17)8-10-13/h7-11,14,16,18H,3-6H2,1-2H3.
What are the key properties of 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one?
2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one has a molecular weight of 279.81 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloroanilino)-2-methylpropyl]cyclohexan-1-one is sourced from PubChem (CID 102017033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).