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

C14H30N2O — CID 112753994

IUPAC1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCC(C)(C)N
InChIInChI=1S/C14H30N2O/c1-12(17)11-13-7-5-4-6-9-16(13)10-8-14(2,3)15/h12-13,17H,4-11,15H2,1-3H3
InChIKeyPMVZSIATDIYZAY-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.13
Rot. Bonds5

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

1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol (PubChem CID 112753994) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol
PubChem CID112753994
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1CCC(C)(C)N
InChIInChI=1S/C14H30N2O/c1-12(17)11-13-7-5-4-6-9-16(13)10-8-14(2,3)15/h12-13,17H,4-11,15H2,1-3H3
InChIKeyPMVZSIATDIYZAY-UHFFFAOYSA-N
XLogP2.13
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol (CID 112753994) is 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1CCC(C)(C)N.
What is the InChIKey of 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol?
The InChIKey is PMVZSIATDIYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(17)11-13-7-5-4-6-9-16(13)10-8-14(2,3)15/h12-13,17H,4-11,15H2,1-3H3.
What are the key properties of 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol?
1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol has a molecular weight of 242.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-amino-3-methylbutyl)azepan-2-yl]propan-2-ol is sourced from PubChem (CID 112753994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).