3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine

C16H33NO2 — CID 145419014

IUPAC3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine
SMILESCC(C)(C)CC(C)(C(C)(C)C)C1(OCCCN)CO1
InChIInChI=1S/C16H33NO2/c1-13(2,3)11-15(7,14(4,5)6)16(12-19-16)18-10-8-9-17/h8-12,17H2,1-7H3
InChIKeyDFUBLEIKAMPSKL-UHFFFAOYSA-N
MW271.44 g/mol
LogP3.57
Rot. Bonds6

About 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine

3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine (PubChem CID 145419014) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine
PubChem CID145419014
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine
SMILESCC(C)(C)CC(C)(C(C)(C)C)C1(OCCCN)CO1
InChIInChI=1S/C16H33NO2/c1-13(2,3)11-15(7,14(4,5)6)16(12-19-16)18-10-8-9-17/h8-12,17H2,1-7H3
InChIKeyDFUBLEIKAMPSKL-UHFFFAOYSA-N
XLogP3.57
TPSA47.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-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-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine?
The IUPAC name of 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine (CID 145419014) is 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine?
The canonical SMILES for 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine is CC(C)(C)CC(C)(C(C)(C)C)C1(OCCCN)CO1.
What is the InChIKey of 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine?
The InChIKey is DFUBLEIKAMPSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2/c1-13(2,3)11-15(7,14(4,5)6)16(12-19-16)18-10-8-9-17/h8-12,17H2,1-7H3.
What are the key properties of 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine?
3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine has a molecular weight of 271.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,3,5,5-pentamethylhexan-3-yl)oxiran-2-yl]oxypropan-1-amine is sourced from PubChem (CID 145419014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).