1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol

C15H30N2O — CID 112748521

IUPAC1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1C1CCCC(N)C1
InChIInChI=1S/C15H30N2O/c1-12(18)10-14-7-3-2-4-9-17(14)15-8-5-6-13(16)11-15/h12-15,18H,2-11,16H2,1H3
InChIKeyKOSKBXYXPDXYRR-UHFFFAOYSA-N
MW254.42 g/mol
LogP2.27
Rot. Bonds3

About 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol

1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol (PubChem CID 112748521) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol
PubChem CID112748521
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1C1CCCC(N)C1
InChIInChI=1S/C15H30N2O/c1-12(18)10-14-7-3-2-4-9-17(14)15-8-5-6-13(16)11-15/h12-15,18H,2-11,16H2,1H3
InChIKeyKOSKBXYXPDXYRR-UHFFFAOYSA-N
XLogP2.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol (CID 112748521) is 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1C1CCCC(N)C1.
What is the InChIKey of 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol?
The InChIKey is KOSKBXYXPDXYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-12(18)10-14-7-3-2-4-9-17(14)15-8-5-6-13(16)11-15/h12-15,18H,2-11,16H2,1H3.
What are the key properties of 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol?
1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol has a molecular weight of 254.42 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-aminocyclohexyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 112748521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).