2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

C13H18ClN — CID 102640481

IUPAC2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN/c1-4-13(2,10-15-3)9-11-6-5-7-12(14)8-11/h4-8,15H,1,9-10H2,2-3H3
InChIKeyITDFKFOTFPVGKV-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.29
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (PubChem CID 102640481) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
PubChem CID102640481
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN/c1-4-13(2,10-15-3)9-11-6-5-7-12(14)8-11/h4-8,15H,1,9-10H2,2-3H3
InChIKeyITDFKFOTFPVGKV-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine 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

2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640528
3-(3-chlorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82126720
1-(3-chlorophenyl)-2-methylhex-5-en-2-ol
CID 104656378
1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
CID 102642071
1-chloro-3-(2,2-dimethoxypropyl)benzene
CID 102600712
1-chloro-3-(2,2,2-tribromoethyl)benzene
CID 54491677
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100
4-(3-chlorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 81021801
2-[(2,4-dichlorophenyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102640971
N,2-dimethyl-2-(2-phenylmethoxyethyl)but-3-en-1-amine
CID 130537187
N-[2-(3-chlorophenyl)ethyl]-2-fluoro-2-methylpropan-1-amine
CID 83823795
2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
CID 102640703

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (CID 102640481) is 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is C=CC(C)(CNC)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The InChIKey is ITDFKFOTFPVGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-4-13(2,10-15-3)9-11-6-5-7-12(14)8-11/h4-8,15H,1,9-10H2,2-3H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 102640481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).