2-(chloromethyl)-N-methylbut-2-en-1-imine

C6H10ClN — CID 91411667

IUPAC2-(chloromethyl)-N-methylbut-2-en-1-imine
SMILESCC=C(/C=N/C)CCl
InChIInChI=1S/C6H10ClN/c1-3-6(4-7)5-8-2/h3,5H,4H2,1-2H3/b6-3?,8-5+
InChIKeyAFAYQQFAJWKROB-DUMFPOCZSA-N
MW131.61 g/mol
LogP1.87
Rot. Bonds2

About 2-(chloromethyl)-N-methylbut-2-en-1-imine

2-(chloromethyl)-N-methylbut-2-en-1-imine (PubChem CID 91411667) has the molecular formula C6H10ClN and a molecular weight of 131.61 g/mol. Its IUPAC name is 2-(chloromethyl)-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name2-(chloromethyl)-N-methylbut-2-en-1-imine
PubChem CID91411667
Molecular FormulaC6H10ClN
Molecular Weight131.61 g/mol
Exact Mass131.05
IUPAC Name2-(chloromethyl)-N-methylbut-2-en-1-imine
SMILESCC=C(/C=N/C)CCl
InChIInChI=1S/C6H10ClN/c1-3-6(4-7)5-8-2/h3,5H,4H2,1-2H3/b6-3?,8-5+
InChIKeyAFAYQQFAJWKROB-DUMFPOCZSA-N
XLogP1.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.61
LogP ≤ 51.87
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'}

Analyze 2-(chloromethyl)-N-methylbut-2-en-1-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

(3R)-2-chloro-3,5-dimethyl-2,3-dihydropyridine
CID 68202899
2-Chloro-5-methyl-2,3-dihydropyridine
CID 124007981
(E)-2-(chloromethyl)-N-prop-1-en-2-ylbut-2-en-1-imine
CID 132001862
(Z)-N-ethyl-2-methylbut-2-enimidoyl chloride
CID 138459578
(Z)-N,2-dimethylbut-2-enimidoyl chloride
CID 138525879
2-chloro-4-methyl-2H-pyrrole
CID 141517503
(Z,Z)-N-(1-chloroethenyl)-2-methylbut-2-en-1-imine
CID 142097749
2-chloro-6-methyl-2H-azepine
CID 142172864
(3S)-5-(chloromethyl)-3-methyl-2,3-dihydropyridine
CID 145606001
4-(chloromethyl)-2H-pyrrole
CID 165015154
(E)-4-chloro-N-(1-chloroethenyl)-3-methylbut-2-en-1-imine
CID 173471646
(Z)-N-[(Z)-1-bromo-2-chloroethenyl]-2-methylbut-2-en-1-imine
CID 173508402

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-methylbut-2-en-1-imine?
The IUPAC name of 2-(chloromethyl)-N-methylbut-2-en-1-imine (CID 91411667) is 2-(chloromethyl)-N-methylbut-2-en-1-imine.
What is the SMILES notation for 2-(chloromethyl)-N-methylbut-2-en-1-imine?
The canonical SMILES for 2-(chloromethyl)-N-methylbut-2-en-1-imine is CC=C(/C=N/C)CCl.
What is the InChIKey of 2-(chloromethyl)-N-methylbut-2-en-1-imine?
The InChIKey is AFAYQQFAJWKROB-DUMFPOCZSA-N. The full InChI is InChI=1S/C6H10ClN/c1-3-6(4-7)5-8-2/h3,5H,4H2,1-2H3/b6-3?,8-5+.
What are the key properties of 2-(chloromethyl)-N-methylbut-2-en-1-imine?
2-(chloromethyl)-N-methylbut-2-en-1-imine has a molecular weight of 131.61 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-methylbut-2-en-1-imine is sourced from PubChem (CID 91411667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).