1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol

C15H29NO — CID 81314996

IUPAC1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)C1CCCCCN1
InChIInChI=1S/C15H29NO/c1-12-11-14(2,3)8-9-15(12,17)13-7-5-4-6-10-16-13/h12-13,16-17H,4-11H2,1-3H3
InChIKeyXBNDOWHPHGABHE-UHFFFAOYSA-N
MW239.40 g/mol
LogP3.10
Rot. Bonds1

About 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol

1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 81314996) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
PubChem CID81314996
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Name1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
SMILESCC1CC(C)(C)CCC1(O)C1CCCCCN1
InChIInChI=1S/C15H29NO/c1-12-11-14(2,3)8-9-15(12,17)13-7-5-4-6-10-16-13/h12-13,16-17H,4-11H2,1-3H3
InChIKeyXBNDOWHPHGABHE-UHFFFAOYSA-N
XLogP3.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol (CID 81314996) is 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol is CC1CC(C)(C)CCC1(O)C1CCCCCN1.
What is the InChIKey of 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is XBNDOWHPHGABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO/c1-12-11-14(2,3)8-9-15(12,17)13-7-5-4-6-10-16-13/h12-13,16-17H,4-11H2,1-3H3.
What are the key properties of 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol?
1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 239.40 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-2-yl)-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 81314996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).