N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine

C14H29NO — CID 170015306

IUPACN-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine
SMILESCCCC(CC)NC1OC1C(C)(CC)CC
InChIInChI=1S/C14H29NO/c1-6-10-11(7-2)15-13-12(16-13)14(5,8-3)9-4/h11-13,15H,6-10H2,1-5H3
InChIKeyMVSJSSDMWGBLFN-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.71
Rot. Bonds8

About N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine

N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine (PubChem CID 170015306) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine.

Molecular Properties

Compound NameN-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine
PubChem CID170015306
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC NameN-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine
SMILESCCCC(CC)NC1OC1C(C)(CC)CC
InChIInChI=1S/C14H29NO/c1-6-10-11(7-2)15-13-12(16-13)14(5,8-3)9-4/h11-13,15H,6-10H2,1-5H3
InChIKeyMVSJSSDMWGBLFN-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine?
The IUPAC name of N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine (CID 170015306) is N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine.
What is the SMILES notation for N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine?
The canonical SMILES for N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine is CCCC(CC)NC1OC1C(C)(CC)CC.
What is the InChIKey of N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine?
The InChIKey is MVSJSSDMWGBLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-6-10-11(7-2)15-13-12(16-13)14(5,8-3)9-4/h11-13,15H,6-10H2,1-5H3.
What are the key properties of N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine?
N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine has a molecular weight of 227.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-3-(3-methylpentan-3-yl)oxiran-2-amine is sourced from PubChem (CID 170015306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).