1-(1-bromo-2-ethylbutyl)-4-butylbenzene

C16H25Br — CID 55199725

IUPAC1-(1-bromo-2-ethylbutyl)-4-butylbenzene
SMILESCCCCc1ccc(C(Br)C(CC)CC)cc1
InChIInChI=1S/C16H25Br/c1-4-7-8-13-9-11-15(12-10-13)16(17)14(5-2)6-3/h9-12,14,16H,4-8H2,1-3H3
InChIKeyNMIWXAYLGLGDCG-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.90
Rot. Bonds7

About 1-(1-bromo-2-ethylbutyl)-4-butylbenzene

1-(1-bromo-2-ethylbutyl)-4-butylbenzene (PubChem CID 55199725) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(1-bromo-2-ethylbutyl)-4-butylbenzene.

Molecular Properties

Compound Name1-(1-bromo-2-ethylbutyl)-4-butylbenzene
PubChem CID55199725
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-(1-bromo-2-ethylbutyl)-4-butylbenzene
SMILESCCCCc1ccc(C(Br)C(CC)CC)cc1
InChIInChI=1S/C16H25Br/c1-4-7-8-13-9-11-15(12-10-13)16(17)14(5-2)6-3/h9-12,14,16H,4-8H2,1-3H3
InChIKeyNMIWXAYLGLGDCG-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-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-(1-bromo-2-ethylbutyl)-4-methylbenzene
CID 63437265
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
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-methoxypropyl)benzene
CID 123986440
1-(1-bromo-4-methylpentyl)-4-butylbenzene
CID 55199914
2-bromo-2-(4-butylphenyl)acetic acid
CID 122539824
1-(4-butylphenyl)-N,2-diethylhexan-1-amine
CID 63507624
1-(1-bromo-2-propylpentyl)-4-(2-methoxyethyl)benzene
CID 82988111

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-ethylbutyl)-4-butylbenzene?
The IUPAC name of 1-(1-bromo-2-ethylbutyl)-4-butylbenzene (CID 55199725) is 1-(1-bromo-2-ethylbutyl)-4-butylbenzene.
What is the SMILES notation for 1-(1-bromo-2-ethylbutyl)-4-butylbenzene?
The canonical SMILES for 1-(1-bromo-2-ethylbutyl)-4-butylbenzene is CCCCc1ccc(C(Br)C(CC)CC)cc1.
What is the InChIKey of 1-(1-bromo-2-ethylbutyl)-4-butylbenzene?
The InChIKey is NMIWXAYLGLGDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-4-7-8-13-9-11-15(12-10-13)16(17)14(5-2)6-3/h9-12,14,16H,4-8H2,1-3H3.
What are the key properties of 1-(1-bromo-2-ethylbutyl)-4-butylbenzene?
1-(1-bromo-2-ethylbutyl)-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-2-ethylbutyl)-4-butylbenzene is sourced from PubChem (CID 55199725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).