3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one

C17H23NO — CID 2884079

IUPAC3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)CCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H23NO/c1-13(2)8-9-18-16-10-15(11-17(19)12-16)14-6-4-3-5-7-14/h3-7,12-13,15,18H,8-11H2,1-2H3
InChIKeyUIUGNECNLFIJLY-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.65
Rot. Bonds5

About 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one

3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one (PubChem CID 2884079) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one
PubChem CID2884079
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)CCNC1=CC(=O)CC(c2ccccc2)C1
InChIInChI=1S/C17H23NO/c1-13(2)8-9-18-16-10-15(11-17(19)12-16)14-6-4-3-5-7-14/h3-7,12-13,15,18H,8-11H2,1-2H3
InChIKeyUIUGNECNLFIJLY-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Benzylamino)cyclohex-2-en-1-one
CID 319575
1,4-Naphthoquinone, 2-(cyclohexylmethylamino)-
CID 32141
3-Benzylamino-5,5-dimethyl-cyclohex-2-enone
CID 288323
1-Phenyl-1-(piperidin-2-yl)propan-2-one
CID 16102777
3-{[3-(Dimethylamino)propyl]amino}-5-phenylcyclohex-2-en-1-one
CID 4534458
2-(Ethylamino)naphthalene-1,4-dione
CID 312577
2-(Propylamino)naphthalene-1,4-dione
CID 349505
2,6-Lutidine, 3,5-diacetyl-1,4-dihydro-4-phenyl-
CID 88738
2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 612115
3-Benzylamino-5-p-tolyl-cyclohex-2-enone
CID 2896981
3-(Cyclopentylamino)-5-phenylcyclohex-2-en-1-one
CID 3847098
3-(Methylamino)-5-phenylcyclohex-2-en-1-one
CID 5107198

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one (CID 2884079) is 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one is CC(C)CCNC1=CC(=O)CC(c2ccccc2)C1.
What is the InChIKey of 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is UIUGNECNLFIJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-13(2)8-9-18-16-10-15(11-17(19)12-16)14-6-4-3-5-7-14/h3-7,12-13,15,18H,8-11H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one?
3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 2884079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).