1-butyl-4-(1-chloro-3-methylbutyl)benzene

C15H23Cl — CID 63431905

IUPAC1-butyl-4-(1-chloro-3-methylbutyl)benzene
SMILESCCCCc1ccc(C(Cl)CC(C)C)cc1
InChIInChI=1S/C15H23Cl/c1-4-5-6-13-7-9-14(10-8-13)15(16)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3
InChIKeyZQAGIAPADSSCBG-UHFFFAOYSA-N
MW238.80 g/mol
LogP5.36
Rot. Bonds6

About 1-butyl-4-(1-chloro-3-methylbutyl)benzene

1-butyl-4-(1-chloro-3-methylbutyl)benzene (PubChem CID 63431905) has the molecular formula C15H23Cl and a molecular weight of 238.80 g/mol. Its IUPAC name is 1-butyl-4-(1-chloro-3-methylbutyl)benzene.

Molecular Properties

Compound Name1-butyl-4-(1-chloro-3-methylbutyl)benzene
PubChem CID63431905
Molecular FormulaC15H23Cl
Molecular Weight238.80 g/mol
Exact Mass238.15
IUPAC Name1-butyl-4-(1-chloro-3-methylbutyl)benzene
SMILESCCCCc1ccc(C(Cl)CC(C)C)cc1
InChIInChI=1S/C15H23Cl/c1-4-5-6-13-7-9-14(10-8-13)15(16)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3
InChIKeyZQAGIAPADSSCBG-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.80
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575
1-butyl-4-propan-2-ylbenzene;1,4-di(propan-2-yl)benzene;methane
CID 176687578
1-butyl-4-[(2R)-4-(4-ethylphenyl)pentan-2-yl]benzene
CID 176687461
1-butyl-4-[1-chloro-2-(4-methoxyphenyl)ethyl]benzene
CID 63431732
1-(1-chloroheptyl)-4-propylbenzene
CID 114753506
bis(4-butylphenyl)methylphosphane
CID 90110025
1-(1-chloropropyl)-4-propylbenzene
CID 63432383
1-butyl-4-(1-methoxyethyl)benzene
CID 143934734
1-butyl-4-(1-chloro-3-cyclohexylpropyl)benzene
CID 63431518
1-(1-bromo-4-methylpentyl)-4-butylbenzene
CID 55199914
4-(4-butylphenyl)pentan-1-amine
CID 82286120
4-butylbenzenethiol;4-propan-2-ylbenzenethiol
CID 162129320

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-chloro-3-methylbutyl)benzene?
The IUPAC name of 1-butyl-4-(1-chloro-3-methylbutyl)benzene (CID 63431905) is 1-butyl-4-(1-chloro-3-methylbutyl)benzene.
What is the SMILES notation for 1-butyl-4-(1-chloro-3-methylbutyl)benzene?
The canonical SMILES for 1-butyl-4-(1-chloro-3-methylbutyl)benzene is CCCCc1ccc(C(Cl)CC(C)C)cc1.
What is the InChIKey of 1-butyl-4-(1-chloro-3-methylbutyl)benzene?
The InChIKey is ZQAGIAPADSSCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl/c1-4-5-6-13-7-9-14(10-8-13)15(16)11-12(2)3/h7-10,12,15H,4-6,11H2,1-3H3.
What are the key properties of 1-butyl-4-(1-chloro-3-methylbutyl)benzene?
1-butyl-4-(1-chloro-3-methylbutyl)benzene has a molecular weight of 238.80 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-chloro-3-methylbutyl)benzene is sourced from PubChem (CID 63431905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).