2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one

C17H25NO — CID 65282863

IUPAC2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO/c1-14(16(19)15-8-5-4-6-9-15)18-12-7-10-17(2,3)11-13-18/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyLRGFBOYTFKZGRS-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.77
Rot. Bonds3

About 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one

2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one (PubChem CID 65282863) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
PubChem CID65282863
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)N1CCCC(C)(C)CC1
InChIInChI=1S/C17H25NO/c1-14(16(19)15-8-5-4-6-9-15)18-12-7-10-17(2,3)11-13-18/h4-6,8-9,14H,7,10-13H2,1-3H3
InChIKeyLRGFBOYTFKZGRS-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4,4-dimethylazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 65282810
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
2-(4,4-dimethylpiperidin-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 62931770
1-phenyl-2-thiomorpholin-4-ylpropan-1-one
CID 60863276
2-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 63622992
1-phenyl-2-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103498907
2-(4-aminopiperidin-1-yl)-1-phenylpropan-1-one
CID 62031296
1-(4-bromophenyl)-2-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107405309
1-(3,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62930219
8-(1-oxo-1-phenylpropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82098584
2-[1-(4,4-dimethylazepan-1-yl)ethyl]benzene-1,3-diol
CID 107711960
2-(4-benzylpiperidin-1-yl)-1-phenylpropan-1-one
CID 45258253

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one (CID 65282863) is 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)N1CCCC(C)(C)CC1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one?
The InChIKey is LRGFBOYTFKZGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-14(16(19)15-8-5-4-6-9-15)18-12-7-10-17(2,3)11-13-18/h4-6,8-9,14H,7,10-13H2,1-3H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one?
2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-1-phenylpropan-1-one is sourced from PubChem (CID 65282863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).