1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene

C16H25Cl — CID 63429913

IUPAC1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene
SMILESCCC(C)c1ccc(C(Cl)C(C)(C)CC)cc1
InChIInChI=1S/C16H25Cl/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12,15H,6-7H2,1-5H3
InChIKeyWZDIYPLLYSAJHL-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.92
Rot. Bonds5

About 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene

1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene (PubChem CID 63429913) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene
PubChem CID63429913
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene
SMILESCCC(C)c1ccc(C(Cl)C(C)(C)CC)cc1
InChIInChI=1S/C16H25Cl/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12,15H,6-7H2,1-5H3
InChIKeyWZDIYPLLYSAJHL-UHFFFAOYSA-N
XLogP5.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.92
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-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
CID 123774225
CID 123774225
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
2-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 82077217
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(4-butan-2-ylphenyl)-1-chloro-N,N-dimethylmethanamine
CID 116915181
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
1-(4-butan-2-ylphenyl)-1-(dimethylamino)-2-methylpropan-2-ol
CID 116911318
(1S)-1-[4-[(2S)-butan-2-yl]phenyl]ethanamine
CID 7026226
1-butan-2-yl-4-fluorobenzene
CID 11829648

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene?
The IUPAC name of 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene (CID 63429913) is 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene is CCC(C)c1ccc(C(Cl)C(C)(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene?
The InChIKey is WZDIYPLLYSAJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-6-12(3)13-8-10-14(11-9-13)15(17)16(4,5)7-2/h8-12,15H,6-7H2,1-5H3.
What are the key properties of 1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene?
1-butan-2-yl-4-(1-chloro-2,2-dimethylbutyl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.92, 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-(1-chloro-2,2-dimethylbutyl)benzene is sourced from PubChem (CID 63429913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).