1-bromo-2-heptan-2-ylbenzene

C13H19Br — CID 59216916

IUPAC1-bromo-2-heptan-2-ylbenzene
SMILESCCCCCC(C)c1ccccc1Br
InChIInChI=1S/C13H19Br/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyYEDRKZLYPLVLFB-UHFFFAOYSA-N
MW255.20 g/mol
LogP5.13
Rot. Bonds5

About 1-bromo-2-heptan-2-ylbenzene

1-bromo-2-heptan-2-ylbenzene (PubChem CID 59216916) has the molecular formula C13H19Br and a molecular weight of 255.20 g/mol. Its IUPAC name is 1-bromo-2-heptan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-2-heptan-2-ylbenzene
PubChem CID59216916
Molecular FormulaC13H19Br
Molecular Weight255.20 g/mol
Exact Mass254.07
IUPAC Name1-bromo-2-heptan-2-ylbenzene
SMILESCCCCCC(C)c1ccccc1Br
InChIInChI=1S/C13H19Br/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyYEDRKZLYPLVLFB-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.20
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-bromo-2-heptan-2-ylbenzene 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-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
1-(2-bromophenyl)hexan-1-amine
CID 62604682
N-[(1S)-1-(2-bromophenyl)ethyl]heptan-2-amine
CID 81383315
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-(2-bromophenyl)-N-methylhexan-1-amine
CID 62602989
1-bromo-2-(1-bromooctan-2-yl)benzene
CID 79454494
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877
3-(2-bromophenyl)-N-methylbutan-1-amine
CID 83693034
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050
2-(2-bromophenyl)-N-methylundecan-1-amine
CID 79448779
2-(2-bromophenyl)-N-propylheptan-1-amine
CID 79449289

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-heptan-2-ylbenzene?
The IUPAC name of 1-bromo-2-heptan-2-ylbenzene (CID 59216916) is 1-bromo-2-heptan-2-ylbenzene.
What is the SMILES notation for 1-bromo-2-heptan-2-ylbenzene?
The canonical SMILES for 1-bromo-2-heptan-2-ylbenzene is CCCCCC(C)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-heptan-2-ylbenzene?
The InChIKey is YEDRKZLYPLVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br/c1-3-4-5-8-11(2)12-9-6-7-10-13(12)14/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of 1-bromo-2-heptan-2-ylbenzene?
1-bromo-2-heptan-2-ylbenzene has a molecular weight of 255.20 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-heptan-2-ylbenzene is sourced from PubChem (CID 59216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).