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

C17H33NO — CID 114338744

IUPAC1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol
SMILESCCC1CCCCC1N1CCCCCC1CC(C)O
InChIInChI=1S/C17H33NO/c1-3-15-9-6-7-11-17(15)18-12-8-4-5-10-16(18)13-14(2)19/h14-17,19H,3-13H2,1-2H3
InChIKeyQSBFQDAOWWOWIG-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.97
Rot. Bonds4

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

1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol (PubChem CID 114338744) has the molecular formula C17H33NO and a molecular weight of 267.46 g/mol. Its IUPAC name is 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol
PubChem CID114338744
Molecular FormulaC17H33NO
Molecular Weight267.46 g/mol
Exact Mass267.26
IUPAC Name1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol
SMILESCCC1CCCCC1N1CCCCCC1CC(C)O
InChIInChI=1S/C17H33NO/c1-3-15-9-6-7-11-17(15)18-12-8-4-5-10-16(18)13-14(2)19/h14-17,19H,3-13H2,1-2H3
InChIKeyQSBFQDAOWWOWIG-UHFFFAOYSA-N
XLogP3.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol (CID 114338744) is 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol is CCC1CCCCC1N1CCCCCC1CC(C)O.
What is the InChIKey of 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol?
The InChIKey is QSBFQDAOWWOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO/c1-3-15-9-6-7-11-17(15)18-12-8-4-5-10-16(18)13-14(2)19/h14-17,19H,3-13H2,1-2H3.
What are the key properties of 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol?
1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol has a molecular weight of 267.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethylcyclohexyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).