1-(bromomethyl)-2-decan-3-ylbenzene

C17H27Br — CID 19808859

IUPAC1-(bromomethyl)-2-decan-3-ylbenzene
SMILESCCCCCCCC(CC)c1ccccc1CBr
InChIInChI=1S/C17H27Br/c1-3-5-6-7-8-11-15(4-2)17-13-10-9-12-16(17)14-18/h9-10,12-13,15H,3-8,11,14H2,1-2H3
InChIKeyDQZGMRLOWIURGM-UHFFFAOYSA-N
MW311.31 g/mol
LogP6.44
Rot. Bonds9

About 1-(bromomethyl)-2-decan-3-ylbenzene

1-(bromomethyl)-2-decan-3-ylbenzene (PubChem CID 19808859) has the molecular formula C17H27Br and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-(bromomethyl)-2-decan-3-ylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-decan-3-ylbenzene
PubChem CID19808859
Molecular FormulaC17H27Br
Molecular Weight311.31 g/mol
Exact Mass310.13
IUPAC Name1-(bromomethyl)-2-decan-3-ylbenzene
SMILESCCCCCCCC(CC)c1ccccc1CBr
InChIInChI=1S/C17H27Br/c1-3-5-6-7-8-11-15(4-2)17-13-10-9-12-16(17)14-18/h9-10,12-13,15H,3-8,11,14H2,1-2H3
InChIKeyDQZGMRLOWIURGM-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.31
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-2-decan-3-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

2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1-decan-3-yl-2-methylbenzene
CID 152506171
ethane;1-ethyl-2-hexan-3-ylbenzene
CID 165145601
2-(2-nonan-3-ylphenyl)phenol
CID 66866452
1-bromo-2-(1-bromooctan-2-yl)benzene
CID 79454494
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
2-pentadecan-6-ylphenol
CID 66865451
(2-dodecan-5-ylphenyl)methylphosphonic acid
CID 23341409
octan-3-ylbenzene
CID 519547
1-bromododecan-2-ylbenzene
CID 66043461
2-icosan-9-ylaniline
CID 22408958

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-decan-3-ylbenzene?
The IUPAC name of 1-(bromomethyl)-2-decan-3-ylbenzene (CID 19808859) is 1-(bromomethyl)-2-decan-3-ylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-decan-3-ylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-decan-3-ylbenzene is CCCCCCCC(CC)c1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-decan-3-ylbenzene?
The InChIKey is DQZGMRLOWIURGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br/c1-3-5-6-7-8-11-15(4-2)17-13-10-9-12-16(17)14-18/h9-10,12-13,15H,3-8,11,14H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-decan-3-ylbenzene?
1-(bromomethyl)-2-decan-3-ylbenzene has a molecular weight of 311.31 g/mol, XLogP of 6.44, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-decan-3-ylbenzene is sourced from PubChem (CID 19808859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).