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

C17H27NO — CID 114338750

IUPAC1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCc1ccccc1
InChIInChI=1S/C17H27NO/c1-15(19)14-17-10-6-3-7-12-18(17)13-11-16-8-4-2-5-9-16/h2,4-5,8-9,15,17,19H,3,6-7,10-14H2,1H3
InChIKeyWPSXJNMYZSWKTH-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.24
Rot. Bonds5

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

1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol (PubChem CID 114338750) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
PubChem CID114338750
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCc1ccccc1
InChIInChI=1S/C17H27NO/c1-15(19)14-17-10-6-3-7-12-18(17)13-11-16-8-4-2-5-9-16/h2,4-5,8-9,15,17,19H,3,6-7,10-14H2,1H3
InChIKeyWPSXJNMYZSWKTH-UHFFFAOYSA-N
XLogP3.24
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-2-yl]propan-2-ol
CID 114337924
[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 26457952
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761
2-(2-chloroethyl)-1-(2-phenylethyl)piperidine
CID 63387052
1-[1-(2-piperidin-1-ylethyl)piperidin-2-yl]propan-2-ol
CID 114337974
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
CID 114338665
1-[1-(2-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546481
1-[1-[2-(dimethylamino)ethyl]azepan-2-yl]propan-2-ol
CID 114338880
1-(1-benzylpiperidin-2-yl)-N-methylpropan-2-amine
CID 83982317
3-(1-benzylpiperidin-2-yl)-2-methylpropan-1-ol
CID 83982303
4-(1-benzylpiperidin-2-yl)butan-2-ol
CID 83982325

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol (CID 114338750) is 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CCc1ccccc1.
What is the InChIKey of 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol?
The InChIKey is WPSXJNMYZSWKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-15(19)14-17-10-6-3-7-12-18(17)13-11-16-8-4-2-5-9-16/h2,4-5,8-9,15,17,19H,3,6-7,10-14H2,1H3.
What are the key properties of 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol?
1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylethyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).