3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one

C15H18ClNO — CID 795039

IUPAC3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3
InChIKeyIBMMZEDLOHWTHG-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.70
Rot. Bonds3

About 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one

3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 795039) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID795039
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3
InChIKeyIBMMZEDLOHWTHG-UHFFFAOYSA-N
XLogP3.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one (CID 795039) is 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NCc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is IBMMZEDLOHWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-15(2)8-13(7-14(18)9-15)17-10-11-3-5-12(16)6-4-11/h3-7,17H,8-10H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one?
3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 263.77 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 795039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).