1-(1-bromo-4-methylpentyl)-4-butylbenzene

C16H25Br — CID 55199914

IUPAC1-(1-bromo-4-methylpentyl)-4-butylbenzene
SMILESCCCCc1ccc(C(Br)CCC(C)C)cc1
InChIInChI=1S/C16H25Br/c1-4-5-6-14-8-10-15(11-9-14)16(17)12-7-13(2)3/h8-11,13,16H,4-7,12H2,1-3H3
InChIKeyCKKJPKLYMMCJLX-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.90
Rot. Bonds7

About 1-(1-bromo-4-methylpentyl)-4-butylbenzene

1-(1-bromo-4-methylpentyl)-4-butylbenzene (PubChem CID 55199914) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(1-bromo-4-methylpentyl)-4-butylbenzene.

Molecular Properties

Compound Name1-(1-bromo-4-methylpentyl)-4-butylbenzene
PubChem CID55199914
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-(1-bromo-4-methylpentyl)-4-butylbenzene
SMILESCCCCc1ccc(C(Br)CCC(C)C)cc1
InChIInChI=1S/C16H25Br/c1-4-5-6-14-8-10-15(11-9-14)16(17)12-7-13(2)3/h8-11,13,16H,4-7,12H2,1-3H3
InChIKeyCKKJPKLYMMCJLX-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.90
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-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromobutyl)-4-hexylbenzene
CID 139813954
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-(4-butylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 43491199
1-(4-butylphenyl)-4-methyl-N-propylpentan-1-amine
CID 43496397
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-(1-bromo-4-methylpentyl)-4-butan-2-ylbenzene
CID 63438719
bis(4-butylphenyl)methylphosphane
CID 90110025
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-(1-methoxyethyl)benzene
CID 143934734
1-(1-bromohexyl)-4-ethylbenzene
CID 63440069

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-4-methylpentyl)-4-butylbenzene?
The IUPAC name of 1-(1-bromo-4-methylpentyl)-4-butylbenzene (CID 55199914) is 1-(1-bromo-4-methylpentyl)-4-butylbenzene.
What is the SMILES notation for 1-(1-bromo-4-methylpentyl)-4-butylbenzene?
The canonical SMILES for 1-(1-bromo-4-methylpentyl)-4-butylbenzene is CCCCc1ccc(C(Br)CCC(C)C)cc1.
What is the InChIKey of 1-(1-bromo-4-methylpentyl)-4-butylbenzene?
The InChIKey is CKKJPKLYMMCJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-4-5-6-14-8-10-15(11-9-14)16(17)12-7-13(2)3/h8-11,13,16H,4-7,12H2,1-3H3.
What are the key properties of 1-(1-bromo-4-methylpentyl)-4-butylbenzene?
1-(1-bromo-4-methylpentyl)-4-butylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-4-methylpentyl)-4-butylbenzene is sourced from PubChem (CID 55199914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).