4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene

C16H25Br — CID 63832623

IUPAC4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)CC(C)C(C)(C)C)cc1C
InChIInChI=1S/C16H25Br/c1-11-7-8-14(9-12(11)2)15(17)10-13(3)16(4,5)6/h7-9,13,15H,10H2,1-6H3
InChIKeyQBQIPTBGVGALNM-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.81
Rot. Bonds3

About 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene

4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene (PubChem CID 63832623) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene
PubChem CID63832623
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene
SMILESCc1ccc(C(Br)CC(C)C(C)(C)C)cc1C
InChIInChI=1S/C16H25Br/c1-11-7-8-14(9-12(11)2)15(17)10-13(3)16(4,5)6/h7-9,13,15H,10H2,1-6H3
InChIKeyQBQIPTBGVGALNM-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.28
LogP ≤ 55.81
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-(3,4-dimethylphenyl)-3,4,4-trimethylpentan-1-amine
CID 63833414
N-[1-(3,4-dimethylphenyl)ethyl]-2,3,3-trimethylbutan-1-amine
CID 83143106
4-(1-bromo-2-methylpropyl)-1,2-dimethylbenzene
CID 63436116
[1-(3,4-dimethylphenyl)-2,2-dimethylpropyl]azanium
CID 59124075
4-bromo-2-(1-bromo-3,4,4-trimethylpentyl)-1-methoxybenzene
CID 63832446
1,2-dimethyl-4-propan-2-ylbenzene;ethane
CID 142019921
1-bromo-5-(1-bromo-3,4,4-trimethylpentyl)-4-methoxy-2-methylbenzene
CID 65434345
4-(1-chloro-2-methylpropyl)-1,2-dimethylbenzene
CID 63427495
N-[1-(3,4-dimethylphenyl)ethyl]-2,2-difluoroethanamine
CID 115405623
4-[1-(3,4-dimethylphenyl)ethyl]-1,2-dimethylbenzene;4-[2-(3,4-dimethylphenyl)propan-2-yl]-1,2-dimethylbenzene
CID 91524620
(1R)-1-(3,4-dimethylphenyl)ethanamine
CID 7022091
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene (CID 63832623) is 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene is Cc1ccc(C(Br)CC(C)C(C)(C)C)cc1C.
What is the InChIKey of 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene?
The InChIKey is QBQIPTBGVGALNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-11-7-8-14(9-12(11)2)15(17)10-13(3)16(4,5)6/h7-9,13,15H,10H2,1-6H3.
What are the key properties of 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene?
4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-3,4,4-trimethylpentyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63832623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).