3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one

C16H21NO — CID 12604692

IUPAC3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one
SMILESCc1ccc(C2=C(NC(C)C)C(=O)CCC2)cc1
InChIInChI=1S/C16H21NO/c1-11(2)17-16-14(5-4-6-15(16)18)13-9-7-12(3)8-10-13/h7-11,17H,4-6H2,1-3H3
InChIKeyJJKXJEFSYHRYPE-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.46
Rot. Bonds3

About 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one

3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one (PubChem CID 12604692) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one
PubChem CID12604692
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one
SMILESCc1ccc(C2=C(NC(C)C)C(=O)CCC2)cc1
InChIInChI=1S/C16H21NO/c1-11(2)17-16-14(5-4-6-15(16)18)13-9-7-12(3)8-10-13/h7-11,17H,4-6H2,1-3H3
InChIKeyJJKXJEFSYHRYPE-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one (CID 12604692) is 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one is Cc1ccc(C2=C(NC(C)C)C(=O)CCC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one?
The InChIKey is JJKXJEFSYHRYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-11(2)17-16-14(5-4-6-15(16)18)13-9-7-12(3)8-10-13/h7-11,17H,4-6H2,1-3H3.
What are the key properties of 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one?
3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-(propan-2-ylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 12604692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).