4-(aziridin-2-yl)-3-methylbutan-1-amine

C7H16N2 — CID 87594081

IUPAC4-(aziridin-2-yl)-3-methylbutan-1-amine
SMILESCC(CCN)CC1CN1
InChIInChI=1S/C7H16N2/c1-6(2-3-8)4-7-5-9-7/h6-7,9H,2-5,8H2,1H3
InChIKeyMCIMZWDRIVFZOF-UHFFFAOYSA-N
MW128.22 g/mol
LogP0.33
Rot. Bonds4

About 4-(aziridin-2-yl)-3-methylbutan-1-amine

4-(aziridin-2-yl)-3-methylbutan-1-amine (PubChem CID 87594081) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is 4-(aziridin-2-yl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name4-(aziridin-2-yl)-3-methylbutan-1-amine
PubChem CID87594081
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC Name4-(aziridin-2-yl)-3-methylbutan-1-amine
SMILESCC(CCN)CC1CN1
InChIInChI=1S/C7H16N2/c1-6(2-3-8)4-7-5-9-7/h6-7,9H,2-5,8H2,1H3
InChIKeyMCIMZWDRIVFZOF-UHFFFAOYSA-N
XLogP0.33
TPSA47.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.33
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 4-(aziridin-2-yl)-3-methylbutan-1-amine?
The IUPAC name of 4-(aziridin-2-yl)-3-methylbutan-1-amine (CID 87594081) is 4-(aziridin-2-yl)-3-methylbutan-1-amine.
What is the SMILES notation for 4-(aziridin-2-yl)-3-methylbutan-1-amine?
The canonical SMILES for 4-(aziridin-2-yl)-3-methylbutan-1-amine is CC(CCN)CC1CN1.
What is the InChIKey of 4-(aziridin-2-yl)-3-methylbutan-1-amine?
The InChIKey is MCIMZWDRIVFZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2/c1-6(2-3-8)4-7-5-9-7/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 4-(aziridin-2-yl)-3-methylbutan-1-amine?
4-(aziridin-2-yl)-3-methylbutan-1-amine has a molecular weight of 128.22 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-2-yl)-3-methylbutan-1-amine is sourced from PubChem (CID 87594081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).