1-bromo-4,5-dimethyl-2-pentylbenzene

C13H19Br — CID 123510060

IUPAC1-bromo-4,5-dimethyl-2-pentylbenzene
SMILESCCCCCc1cc(C)c(C)cc1Br
InChIInChI=1S/C13H19Br/c1-4-5-6-7-12-8-10(2)11(3)9-13(12)14/h8-9H,4-7H2,1-3H3
InChIKeyKFPMAIFSLAWLNV-UHFFFAOYSA-N
MW255.20 g/mol
LogP4.80
Rot. Bonds4

About 1-bromo-4,5-dimethyl-2-pentylbenzene

1-bromo-4,5-dimethyl-2-pentylbenzene (PubChem CID 123510060) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-bromo-4,5-dimethyl-2-pentylbenzene.

Molecular Properties

Compound Name1-bromo-4,5-dimethyl-2-pentylbenzene
PubChem CID123510060
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-bromo-4,5-dimethyl-2-pentylbenzene
SMILESCCCCCc1cc(C)c(C)cc1Br
InChIInChI=1S/C13H19Br/c1-4-5-6-7-12-8-10(2)11(3)9-13(12)14/h8-9H,4-7H2,1-3H3
InChIKeyKFPMAIFSLAWLNV-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-4,5-dimethyl-2-pentylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
5-bromo-4-butyl-2-methylaniline
CID 130538000
1-bromo-2-(3-bromopropyl)-4,5-dimethylbenzene
CID 83921853
1-bromo-2-ethyl-4,5-dimethylbenzene
CID 90213759
1,5-dibromo-2-methyl-4-propylbenzene
CID 91476014
5-(2-bromo-4,5-dimethylphenyl)pentan-2-amine
CID 83921907
1-bromo-2-[(2-bromo-4,5-dimethylphenyl)methyl]-4,5-dimethylbenzene
CID 155667841
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
4-dodecyl-6-methylbenzene-1,3-diamine
CID 70404899
1-decyl-2,3,4,5-tetramethylbenzene
CID 150356555
1-bromo-2-(difluoromethyl)-4-methyl-5-pentylbenzene
CID 145408883
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4,5-dimethyl-2-pentylbenzene?
The IUPAC name of 1-bromo-4,5-dimethyl-2-pentylbenzene (CID 123510060) is 1-bromo-4,5-dimethyl-2-pentylbenzene.
What is the SMILES notation for 1-bromo-4,5-dimethyl-2-pentylbenzene?
The canonical SMILES for 1-bromo-4,5-dimethyl-2-pentylbenzene is CCCCCc1cc(C)c(C)cc1Br.
What is the InChIKey of 1-bromo-4,5-dimethyl-2-pentylbenzene?
The InChIKey is KFPMAIFSLAWLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-4-5-6-7-12-8-10(2)11(3)9-13(12)14/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-bromo-4,5-dimethyl-2-pentylbenzene?
1-bromo-4,5-dimethyl-2-pentylbenzene has a molecular weight of 255.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4,5-dimethyl-2-pentylbenzene is sourced from PubChem (CID 123510060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).