3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one

C20H21NO — CID 2896981

IUPAC3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO/c1-15-7-9-17(10-8-15)18-11-19(13-20(22)12-18)21-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3
InChIKeyHBSBPHPQSGPPRW-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.12
Rot. Bonds4

About 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one

3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one (PubChem CID 2896981) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one
PubChem CID2896981
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1
InChIInChI=1S/C20H21NO/c1-15-7-9-17(10-8-15)18-11-19(13-20(22)12-18)21-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3
InChIKeyHBSBPHPQSGPPRW-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one (CID 2896981) is 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one is Cc1ccc(C2CC(=O)C=C(NCc3ccccc3)C2)cc1.
What is the InChIKey of 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is HBSBPHPQSGPPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-15-7-9-17(10-8-15)18-11-19(13-20(22)12-18)21-14-16-5-3-2-4-6-16/h2-10,13,18,21H,11-12,14H2,1H3.
What are the key properties of 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one?
3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-5-(4-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 2896981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).