1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol

C17H27NO2 — CID 114338936

IUPAC1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC(O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(19)12-16-10-6-3-7-11-18(16)13-17(20)15-8-4-2-5-9-15/h2,4-5,8-9,14,16-17,19-20H,3,6-7,10-13H2,1H3
InChIKeyDHGQEPGBSAJXDU-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.74
Rot. Bonds5

About 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol

1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol (PubChem CID 114338936) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
PubChem CID114338936
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CC(O)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(19)12-16-10-6-3-7-11-18(16)13-17(20)15-8-4-2-5-9-15/h2,4-5,8-9,14,16-17,19-20H,3,6-7,10-13H2,1H3
InChIKeyDHGQEPGBSAJXDU-UHFFFAOYSA-N
XLogP2.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(methylaminomethyl)piperidin-1-yl]-1-phenylethanol
CID 55169694
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338750
2-[1-(2-hydroxy-2-phenylethyl)pyrrolidin-2-yl]acetic acid
CID 61372497
1-[1-(1-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338177
2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-(4-propan-2-ylphenyl)ethanol
CID 82215800
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
3-(2-ethylazepan-1-yl)-1-phenylpropan-1-ol
CID 104692074
3-[2-(2-hydroxy-2-phenylethyl)azepan-1-yl]propanoic acid;hydrochloride
CID 119934761
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
1-[1-(2,2-difluoro-2-phenylethyl)piperidin-2-yl]propan-2-ol
CID 114338111
3-[1-(2-phenylpropyl)piperidin-2-yl]propanoic acid
CID 65062535
2-(2-ethylazepan-1-yl)-1-(4-propylphenyl)ethanol
CID 104691439

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol (CID 114338936) is 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CC(O)c1ccccc1.
What is the InChIKey of 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol?
The InChIKey is DHGQEPGBSAJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14(19)12-16-10-6-3-7-11-18(16)13-17(20)15-8-4-2-5-9-15/h2,4-5,8-9,14,16-17,19-20H,3,6-7,10-13H2,1H3.
What are the key properties of 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol?
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol has a molecular weight of 277.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).