3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine

C14H29NO — CID 90905640

IUPAC3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine
SMILESCCC(C)(CC)C1OC1NCCCC(C)C
InChIInChI=1S/C14H29NO/c1-6-14(5,7-2)12-13(16-12)15-10-8-9-11(3)4/h11-13,15H,6-10H2,1-5H3
InChIKeyZLSQMYDMXNKUTF-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.56
Rot. Bonds8

About 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine

3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine (PubChem CID 90905640) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine.

Molecular Properties

Compound Name3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine
PubChem CID90905640
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine
SMILESCCC(C)(CC)C1OC1NCCCC(C)C
InChIInChI=1S/C14H29NO/c1-6-14(5,7-2)12-13(16-12)15-10-8-9-11(3)4/h11-13,15H,6-10H2,1-5H3
InChIKeyZLSQMYDMXNKUTF-UHFFFAOYSA-N
XLogP3.56
TPSA24.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine 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 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine?
The IUPAC name of 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine (CID 90905640) is 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine.
What is the SMILES notation for 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine?
The canonical SMILES for 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine is CCC(C)(CC)C1OC1NCCCC(C)C.
What is the InChIKey of 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine?
The InChIKey is ZLSQMYDMXNKUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-6-14(5,7-2)12-13(16-12)15-10-8-9-11(3)4/h11-13,15H,6-10H2,1-5H3.
What are the key properties of 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine?
3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine has a molecular weight of 227.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentan-3-yl)-N-(4-methylpentyl)oxiran-2-amine is sourced from PubChem (CID 90905640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).