1-butan-2-yl-4-(3-chloropropyl)benzene

C13H19Cl — CID 116926644

IUPAC1-butan-2-yl-4-(3-chloropropyl)benzene
SMILESCCC(C)c1ccc(CCCCl)cc1
InChIInChI=1S/C13H19Cl/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXCJRSZOJGLFKBU-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.37
Rot. Bonds5

About 1-butan-2-yl-4-(3-chloropropyl)benzene

1-butan-2-yl-4-(3-chloropropyl)benzene (PubChem CID 116926644) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 1-butan-2-yl-4-(3-chloropropyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(3-chloropropyl)benzene
PubChem CID116926644
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name1-butan-2-yl-4-(3-chloropropyl)benzene
SMILESCCC(C)c1ccc(CCCCl)cc1
InChIInChI=1S/C13H19Cl/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyXCJRSZOJGLFKBU-UHFFFAOYSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-4-(3-chloropropyl)benzene 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-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
4-(4-butan-2-ylphenyl)butyl-trimethylazanium
CID 121423161
1-butan-2-yl-3-[3-(4-butan-2-ylphenyl)propyl]benzene
CID 123964762
6-(4-butan-2-ylphenyl)-N-methylhexan-1-amine
CID 65308641
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
1-(4-butan-2-ylphenyl)pentan-3-amine
CID 112513140
N-[2-(4-butan-2-ylphenyl)ethyl]-2-chloroacetamide
CID 115162107
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
1-(3-chloropropyl)-4-methylbenzene
CID 12932085
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
(4-butan-2-ylphenyl)methyl-(chloromethyl)-dimethylazanium
CID 20584038

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(3-chloropropyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(3-chloropropyl)benzene (CID 116926644) is 1-butan-2-yl-4-(3-chloropropyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(3-chloropropyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(3-chloropropyl)benzene is CCC(C)c1ccc(CCCCl)cc1.
What is the InChIKey of 1-butan-2-yl-4-(3-chloropropyl)benzene?
The InChIKey is XCJRSZOJGLFKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-3-11(2)13-8-6-12(7-9-13)5-4-10-14/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(3-chloropropyl)benzene?
1-butan-2-yl-4-(3-chloropropyl)benzene has a molecular weight of 210.75 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(3-chloropropyl)benzene is sourced from PubChem (CID 116926644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).