3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol

C17H27NO — CID 79052263

IUPAC3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol
SMILESCC(C)(C(O)Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H27NO/c1-17(2,18-12-8-3-4-9-13-18)16(19)14-15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyQGYVNCAHRHOATH-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.24
Rot. Bonds4

About 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol

3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol (PubChem CID 79052263) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol
PubChem CID79052263
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol
SMILESCC(C)(C(O)Cc1ccccc1)N1CCCCCC1
InChIInChI=1S/C17H27NO/c1-17(2,18-12-8-3-4-9-13-18)16(19)14-15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3
InChIKeyQGYVNCAHRHOATH-UHFFFAOYSA-N
XLogP3.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-phenyl-4-pyrrolidin-1-ylpentan-3-ol
CID 79056520
3-methyl-1-phenyl-N-propyl-3-pyrrolidin-1-ylbutan-2-amine
CID 79045291
3-(azepan-1-yl)-1-(3-chloro-4-fluorophenyl)-3-methylbutan-2-ol
CID 103039636
1-(1-ethylpyrazol-4-yl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 79045465
1-(3-chloro-4-fluorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 103039633
(2S)-3,3-dimethyl-1-phenylbutan-2-ol
CID 12689722
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506
1-(4-ethylphenyl)-3-methyl-3-piperidin-1-ylpentan-2-ol
CID 79060075
3-methyl-1-(1-methylpyrazol-3-yl)-3-pyrrolidin-1-ylbutan-2-ol
CID 82870128
4-methyl-4-morpholin-4-yl-1-phenylpentan-3-ol
CID 79045884
1-(2-chloro-5-fluorophenyl)-3-methyl-3-piperidin-1-ylbutan-2-ol
CID 102618078
1-(2,5-dichlorophenyl)-3-methyl-3-pyrrolidin-1-ylbutan-2-ol
CID 79056291

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol?
The IUPAC name of 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol (CID 79052263) is 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol.
What is the SMILES notation for 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol?
The canonical SMILES for 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol is CC(C)(C(O)Cc1ccccc1)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol?
The InChIKey is QGYVNCAHRHOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-17(2,18-12-8-3-4-9-13-18)16(19)14-15-10-6-5-7-11-15/h5-7,10-11,16,19H,3-4,8-9,12-14H2,1-2H3.
What are the key properties of 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol?
3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-methyl-1-phenylbutan-2-ol is sourced from PubChem (CID 79052263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).