1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene

C16H25Br — CID 66050456

IUPAC1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
SMILESCCCCC(CC)(CBr)Cc1ccc(C)cc1
InChIInChI=1S/C16H25Br/c1-4-6-11-16(5-2,13-17)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyFCBDUJPYEFMQQP-UHFFFAOYSA-N
MW297.28 g/mol
LogP5.52
Rot. Bonds7

About 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene

1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene (PubChem CID 66050456) has the molecular formula C16H25Br and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
PubChem CID66050456
Molecular FormulaC16H25Br
Molecular Weight297.28 g/mol
Exact Mass296.11
IUPAC Name1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene
SMILESCCCCC(CC)(CBr)Cc1ccc(C)cc1
InChIInChI=1S/C16H25Br/c1-4-6-11-16(5-2,13-17)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3
InChIKeyFCBDUJPYEFMQQP-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene 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-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954
1-[2-(bromomethyl)-2-ethylhexyl]-4-(trifluoromethoxy)benzene
CID 66049793
1-[2-(bromomethyl)-2-ethylhexyl]-3-fluorobenzene
CID 66050230
2-ethyl-N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]hexan-1-amine
CID 63508272
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
[4-(bromomethyl)-4-ethyloctyl]benzene
CID 66047831
5-(bromomethyl)-5-ethyldecane
CID 66050234
2,2-diethylundecylbenzene
CID 151975771
2-ethyl-2-[(4-iodophenyl)methyl]-N-methylhexan-1-amine
CID 65489923
N,2-diethyl-2-[(4-fluorophenyl)methyl]hexan-1-amine
CID 55195481
3,3-bis(bromomethyl)pentadecane
CID 79455553
1-bromo-2-[2-(bromomethyl)-2-ethylhexyl]-4-methoxybenzene
CID 66048487

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene (CID 66050456) is 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene is CCCCC(CC)(CBr)Cc1ccc(C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene?
The InChIKey is FCBDUJPYEFMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br/c1-4-6-11-16(5-2,13-17)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene?
1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene has a molecular weight of 297.28 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylhexyl]-4-methylbenzene is sourced from PubChem (CID 66050456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).