3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine

C8H18N2 — CID 87594507

IUPAC3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine
SMILESCC(CCN)CC1NC1C
InChIInChI=1S/C8H18N2/c1-6(3-4-9)5-8-7(2)10-8/h6-8,10H,3-5,9H2,1-2H3
InChIKeyJTSBPHPFZUAWIR-UHFFFAOYSA-N
MW142.25 g/mol
LogP0.72
Rot. Bonds4

About 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine

3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine (PubChem CID 87594507) has the molecular formula C8H18N2 and a molecular weight of 142.25 g/mol. Its IUPAC name is 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine
PubChem CID87594507
Molecular FormulaC8H18N2
Molecular Weight142.25 g/mol
Exact Mass142.15
IUPAC Name3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine
SMILESCC(CCN)CC1NC1C
InChIInChI=1S/C8H18N2/c1-6(3-4-9)5-8-7(2)10-8/h6-8,10H,3-5,9H2,1-2H3
InChIKeyJTSBPHPFZUAWIR-UHFFFAOYSA-N
XLogP0.72
TPSA47.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine?
The IUPAC name of 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine (CID 87594507) is 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine?
The canonical SMILES for 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine is CC(CCN)CC1NC1C.
What is the InChIKey of 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine?
The InChIKey is JTSBPHPFZUAWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2/c1-6(3-4-9)5-8-7(2)10-8/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine?
3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine has a molecular weight of 142.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylaziridin-2-yl)butan-1-amine is sourced from PubChem (CID 87594507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).