N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine

C14H29NO — CID 91471290

IUPACN-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine
SMILESCCC(C)CC1OC1NCC(C)CC(C)C
InChIInChI=1S/C14H29NO/c1-6-11(4)8-13-14(16-13)15-9-12(5)7-10(2)3/h10-15H,6-9H2,1-5H3
InChIKeyPCGURDCJCSSFBD-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.42
Rot. Bonds8

About N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine

N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine (PubChem CID 91471290) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine.

Molecular Properties

Compound NameN-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine
PubChem CID91471290
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC NameN-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine
SMILESCCC(C)CC1OC1NCC(C)CC(C)C
InChIInChI=1S/C14H29NO/c1-6-11(4)8-13-14(16-13)15-9-12(5)7-10(2)3/h10-15H,6-9H2,1-5H3
InChIKeyPCGURDCJCSSFBD-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
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-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine?
The IUPAC name of N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine (CID 91471290) is N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine.
What is the SMILES notation for N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine?
The canonical SMILES for N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine is CCC(C)CC1OC1NCC(C)CC(C)C.
What is the InChIKey of N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine?
The InChIKey is PCGURDCJCSSFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-6-11(4)8-13-14(16-13)15-9-12(5)7-10(2)3/h10-15H,6-9H2,1-5H3.
What are the key properties of N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine?
N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine has a molecular weight of 227.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentyl)-3-(2-methylbutyl)oxiran-2-amine is sourced from PubChem (CID 91471290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).