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

C17H23NO — CID 2887160

IUPAC5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1
InChIInChI=1S/C17H23NO/c1-12(2)11-18-16-8-15(9-17(19)10-16)14-6-4-13(3)5-7-14/h4-7,10,12,15,18H,8-9,11H2,1-3H3
InChIKeySPVNJNOQQGJPTQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.57
Rot. Bonds4

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

5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one (PubChem CID 2887160) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one
PubChem CID2887160
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one
SMILESCc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1
InChIInChI=1S/C17H23NO/c1-12(2)11-18-16-8-15(9-17(19)10-16)14-6-4-13(3)5-7-14/h4-7,10,12,15,18H,8-9,11H2,1-3H3
InChIKeySPVNJNOQQGJPTQ-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one?
The IUPAC name of 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one (CID 2887160) is 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one?
The canonical SMILES for 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one is Cc1ccc(C2CC(=O)C=C(NCC(C)C)C2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one?
The InChIKey is SPVNJNOQQGJPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-12(2)11-18-16-8-15(9-17(19)10-16)14-6-4-13(3)5-7-14/h4-7,10,12,15,18H,8-9,11H2,1-3H3.
What are the key properties of 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one?
5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-3-(2-methylpropylamino)cyclohex-2-en-1-one is sourced from PubChem (CID 2887160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).