3-chloro-N-prop-2-enylbutan-2-imine

C7H12ClN — CID 12809165

IUPAC3-chloro-N-prop-2-enylbutan-2-imine
SMILESC=CC/N=C(\C)C(C)Cl
InChIInChI=1S/C7H12ClN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+
InChIKeyGPMOVCIJNZPMAA-VQHVLOKHSA-N
MW145.63 g/mol
LogP2.26
Rot. Bonds3

About 3-chloro-N-prop-2-enylbutan-2-imine

3-chloro-N-prop-2-enylbutan-2-imine (PubChem CID 12809165) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is 3-chloro-N-prop-2-enylbutan-2-imine.

Molecular Properties

Compound Name3-chloro-N-prop-2-enylbutan-2-imine
PubChem CID12809165
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC Name3-chloro-N-prop-2-enylbutan-2-imine
SMILESC=CC/N=C(\C)C(C)Cl
InChIInChI=1S/C7H12ClN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+
InChIKeyGPMOVCIJNZPMAA-VQHVLOKHSA-N
XLogP2.26
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-chloro-N-prop-2-enylbutan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-prop-2-enylpropanimidoyl chloride
CID 134988374
2-chloro-N-prop-2-enylpropan-1-imine
CID 129993509
1-chloro-N-[(Z)-prop-1-enyl]propan-2-imine
CID 169205361

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-prop-2-enylbutan-2-imine?
The IUPAC name of 3-chloro-N-prop-2-enylbutan-2-imine (CID 12809165) is 3-chloro-N-prop-2-enylbutan-2-imine.
What is the SMILES notation for 3-chloro-N-prop-2-enylbutan-2-imine?
The canonical SMILES for 3-chloro-N-prop-2-enylbutan-2-imine is C=CC/N=C(\C)C(C)Cl.
What is the InChIKey of 3-chloro-N-prop-2-enylbutan-2-imine?
The InChIKey is GPMOVCIJNZPMAA-VQHVLOKHSA-N. The full InChI is InChI=1S/C7H12ClN/c1-4-5-9-7(3)6(2)8/h4,6H,1,5H2,2-3H3/b9-7+.
What are the key properties of 3-chloro-N-prop-2-enylbutan-2-imine?
3-chloro-N-prop-2-enylbutan-2-imine has a molecular weight of 145.63 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-prop-2-enylbutan-2-imine is sourced from PubChem (CID 12809165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).