2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one

C17H25NO — CID 110176147

IUPAC2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one
SMILESCC(CCc1ccccc1)NCC1CCCCC1=O
InChIInChI=1S/C17H25NO/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19/h2-4,7-8,14,16,18H,5-6,9-13H2,1H3
InChIKeyUHFVAUMUSHVTGW-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.36
Rot. Bonds6

About 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one

2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one (PubChem CID 110176147) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one
PubChem CID110176147
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one
SMILESCC(CCc1ccccc1)NCC1CCCCC1=O
InChIInChI=1S/C17H25NO/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19/h2-4,7-8,14,16,18H,5-6,9-13H2,1H3
InChIKeyUHFVAUMUSHVTGW-UHFFFAOYSA-N
XLogP3.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(cyclohexylmethyl)-4-phenylbutan-2-amine
CID 51526703
N-(cyclohexylmethyl)-4-phenylbutan-2-amine;hydrochloride
CID 17207144
2-[(2-phenylethylamino)methyl]cyclopentan-1-one
CID 57039935
2-[(2-phenylethylamino)methyl]cyclopentan-1-one;hydrochloride
CID 70543037
(2R)-2-[(2R)-4-phenylbutan-2-yl]cycloheptan-1-one
CID 134922324
N-(oxan-2-ylmethyl)-4-phenylbutan-2-amine
CID 60688470
(2R)-4-phenyl-N-[[(8R)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methyl]butan-2-amine
CID 97087066
2-(3-phenylpropyl)cyclotetradecan-1-one
CID 140989755
N-[(2-methylcyclopropyl)methyl]-4-phenylbutan-2-amine
CID 115676382
4-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-ol
CID 106126000
2-(anilinomethyl)cyclohexan-1-one
CID 5124941
N-(4-phenylbutan-2-yl)cyclohexanamine
CID 10633307

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one (CID 110176147) is 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one is CC(CCc1ccccc1)NCC1CCCCC1=O.
What is the InChIKey of 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one?
The InChIKey is UHFVAUMUSHVTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14(11-12-15-7-3-2-4-8-15)18-13-16-9-5-6-10-17(16)19/h2-4,7-8,14,16,18H,5-6,9-13H2,1H3.
What are the key properties of 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one?
2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylbutan-2-ylamino)methyl]cyclohexan-1-one is sourced from PubChem (CID 110176147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).