1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine

C13H18ClN — CID 107102109

IUPAC1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClN/c1-4-7-13(15-5-2)11-8-6-9-12(14)10(11)3/h4,6,8-9,13,15H,1,5,7H2,2-3H3
InChIKeyHBYIJGBGHKSZQS-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.88
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine

1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine (PubChem CID 107102109) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine
PubChem CID107102109
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine
SMILESC=CCC(NCC)c1cccc(Cl)c1C
InChIInChI=1S/C13H18ClN/c1-4-7-13(15-5-2)11-8-6-9-12(14)10(11)3/h4,6,8-9,13,15H,1,5,7H2,2-3H3
InChIKeyHBYIJGBGHKSZQS-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-2-methylphenyl)-N-ethylbut-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

1-(2,6-dichlorophenyl)-N-ethylbut-3-en-1-amine
CID 115814034
1-(3-chloro-2-methylphenyl)-N-ethylbutan-1-amine
CID 107101962
1-(3-chloro-2-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 107102229
1-(3-chloro-2-methylphenyl)-N,3-diethylheptan-1-amine
CID 107102078
1-(3-chloro-2-methylphenyl)-2-(5-chlorothiophen-2-yl)-N-ethylethanamine
CID 107102194
1-(3-chloro-2-methylphenyl)-N-methylhex-5-en-1-amine
CID 107102445
1-(3-chloro-2-methylphenyl)propylhydrazine
CID 107103563
2-(3-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-N-ethylethanamine
CID 107102242
1-(2-chloro-3-methylphenyl)-N-ethylpent-4-en-1-amine
CID 104987508
N-ethyl-1-(4-propan-2-ylphenyl)but-3-en-1-amine
CID 61380125
1-(3-chloro-2-fluorophenyl)-N-ethyloct-7-en-1-amine
CID 107009145
1-(3-chloro-2-methylphenyl)-3-ethyl-N-propylpentan-1-amine
CID 107103011

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine (CID 107102109) is 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine is C=CCC(NCC)c1cccc(Cl)c1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine?
The InChIKey is HBYIJGBGHKSZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-4-7-13(15-5-2)11-8-6-9-12(14)10(11)3/h4,6,8-9,13,15H,1,5,7H2,2-3H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine?
1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine has a molecular weight of 223.75 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-N-ethylbut-3-en-1-amine is sourced from PubChem (CID 107102109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).