3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine

C9H20N2O — CID 123312151

IUPAC3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine
SMILESCCC(CC)NC1OC1CCN
InChIInChI=1S/C9H20N2O/c1-3-7(4-2)11-9-8(12-9)5-6-10/h7-9,11H,3-6,10H2,1-2H3
InChIKeyJMICOBHUZDQFHU-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.84
Rot. Bonds6

About 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine

3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine (PubChem CID 123312151) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine
PubChem CID123312151
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine
SMILESCCC(CC)NC1OC1CCN
InChIInChI=1S/C9H20N2O/c1-3-7(4-2)11-9-8(12-9)5-6-10/h7-9,11H,3-6,10H2,1-2H3
InChIKeyJMICOBHUZDQFHU-UHFFFAOYSA-N
XLogP0.84
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine?
The IUPAC name of 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine (CID 123312151) is 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine.
What is the SMILES notation for 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine?
The canonical SMILES for 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine is CCC(CC)NC1OC1CCN.
What is the InChIKey of 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine?
The InChIKey is JMICOBHUZDQFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-3-7(4-2)11-9-8(12-9)5-6-10/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine?
3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine has a molecular weight of 172.27 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-pentan-3-yloxiran-2-amine is sourced from PubChem (CID 123312151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).