1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol

C18H29NO2 — CID 114338665

IUPAC1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
SMILESCC(O)CC1CCCCCN1CC(C)(O)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-15(20)13-17-11-7-4-8-12-19(17)14-18(2,21)16-9-5-3-6-10-16/h3,5-6,9-10,15,17,20-21H,4,7-8,11-14H2,1-2H3
InChIKeyZNFBUEYZLOXROB-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.91
Rot. Bonds5

About 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol

1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol (PubChem CID 114338665) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
PubChem CID114338665
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol
SMILESCC(O)CC1CCCCCN1CC(C)(O)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-15(20)13-17-11-7-4-8-12-19(17)14-18(2,21)16-9-5-3-6-10-16/h3,5-6,9-10,15,17,20-21H,4,7-8,11-14H2,1-2H3
InChIKeyZNFBUEYZLOXROB-UHFFFAOYSA-N
XLogP2.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol?
The IUPAC name of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol (CID 114338665) is 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol?
The canonical SMILES for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol is CC(O)CC1CCCCCN1CC(C)(O)c1ccccc1.
What is the InChIKey of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol?
The InChIKey is ZNFBUEYZLOXROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-15(20)13-17-11-7-4-8-12-19(17)14-18(2,21)16-9-5-3-6-10-16/h3,5-6,9-10,15,17,20-21H,4,7-8,11-14H2,1-2H3.
What are the key properties of 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol?
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol has a molecular weight of 291.44 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)azepan-1-yl]-2-phenylpropan-2-ol is sourced from PubChem (CID 114338665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).