3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one

C18H27NO2 — CID 107408621

IUPAC3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC1(O)CCCN(CC(C)(C)C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-17(2,16(20)15-8-5-4-6-9-15)14-19-12-7-10-18(3,21)11-13-19/h4-6,8-9,21H,7,10-14H2,1-3H3
InChIKeyZUNWZTDKGTYAIR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.13
Rot. Bonds4

About 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one

3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 107408621) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID107408621
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC1(O)CCCN(CC(C)(C)C(=O)c2ccccc2)CC1
InChIInChI=1S/C18H27NO2/c1-17(2,16(20)15-8-5-4-6-9-15)14-19-12-7-10-18(3,21)11-13-19/h4-6,8-9,21H,7,10-14H2,1-3H3
InChIKeyZUNWZTDKGTYAIR-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 81103968
3-(azocan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 63196246
2-(4-hydroxy-4-methylazepan-1-yl)-1-phenylethanone
CID 107405289
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 107459278
3-(4-hydroxypiperidin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 55163333
3-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpropanoic acid
CID 81097234
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
3-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylphenyl)propan-1-one
CID 107408651
4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 107407980
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 65324305
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzamide
CID 107408094

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one (CID 107408621) is 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one is CC1(O)CCCN(CC(C)(C)C(=O)c2ccccc2)CC1.
What is the InChIKey of 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is ZUNWZTDKGTYAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,16(20)15-8-5-4-6-9-15)14-19-12-7-10-18(3,21)11-13-19/h4-6,8-9,21H,7,10-14H2,1-3H3.
What are the key properties of 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one?
3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 107408621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).