3-[methyl(prop-2-enyl)amino]butanenitrile

C8H14N2 — CID 63224876

IUPAC3-[methyl(prop-2-enyl)amino]butanenitrile
SMILESC=CCN(C)C(C)CC#N
InChIInChI=1S/C8H14N2/c1-4-7-10(3)8(2)5-6-9/h4,8H,1,5,7H2,2-3H3
InChIKeyOYYPXQHLCVKXHZ-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.41
Rot. Bonds4

About 3-[methyl(prop-2-enyl)amino]butanenitrile

3-[methyl(prop-2-enyl)amino]butanenitrile (PubChem CID 63224876) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 3-[methyl(prop-2-enyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl(prop-2-enyl)amino]butanenitrile
PubChem CID63224876
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name3-[methyl(prop-2-enyl)amino]butanenitrile
SMILESC=CCN(C)C(C)CC#N
InChIInChI=1S/C8H14N2/c1-4-7-10(3)8(2)5-6-9/h4,8H,1,5,7H2,2-3H3
InChIKeyOYYPXQHLCVKXHZ-UHFFFAOYSA-N
XLogP1.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(prop-2-enyl)amino]butanenitrile?
The IUPAC name of 3-[methyl(prop-2-enyl)amino]butanenitrile (CID 63224876) is 3-[methyl(prop-2-enyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl(prop-2-enyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl(prop-2-enyl)amino]butanenitrile is C=CCN(C)C(C)CC#N.
What is the InChIKey of 3-[methyl(prop-2-enyl)amino]butanenitrile?
The InChIKey is OYYPXQHLCVKXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-7-10(3)8(2)5-6-9/h4,8H,1,5,7H2,2-3H3.
What are the key properties of 3-[methyl(prop-2-enyl)amino]butanenitrile?
3-[methyl(prop-2-enyl)amino]butanenitrile has a molecular weight of 138.21 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-enyl)amino]butanenitrile is sourced from PubChem (CID 63224876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).