2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene

C19H22BrCl — CID 66036170

IUPAC2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CC(CCl)Cc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H22BrCl/c1-13-8-14(2)19(15(3)9-13)11-17(12-21)10-16-4-6-18(20)7-5-16/h4-9,17H,10-12H2,1-3H3
InChIKeyGPLYVBXSIYPOFU-UHFFFAOYSA-N
MW365.74 g/mol
LogP6.01
Rot. Bonds5

About 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene

2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene (PubChem CID 66036170) has the molecular formula C19H22BrCl and a molecular weight of 365.74 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
PubChem CID66036170
Molecular FormulaC19H22BrCl
Molecular Weight365.74 g/mol
Exact Mass364.06
IUPAC Name2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(CC(CCl)Cc2ccc(Br)cc2)c(C)c1
InChIInChI=1S/C19H22BrCl/c1-13-8-14(2)19(15(3)9-13)11-17(12-21)10-16-4-6-18(20)7-5-16/h4-9,17H,10-12H2,1-3H3
InChIKeyGPLYVBXSIYPOFU-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.74
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene 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

4-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,2-dichlorobenzene
CID 66035939
1-bromo-4-[2-(chloromethyl)-3-methoxypropyl]benzene
CID 103985115
5-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3-dimethylpyrazole
CID 66036167
1-(4-bromophenyl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 55188112
2-[(3-bromophenyl)methyl]-3-(2,4,6-trimethylphenyl)propan-1-ol
CID 66058873
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1-chloro-4-fluorobenzene
CID 102621311
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]-1,2-dimethylbenzene
CID 66041895
1-bromo-4-(2,3-dichloropropyl)benzene
CID 86177885
1-(4-bromophenyl)sulfanyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66056671
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
2-[(4-bromophenyl)methyl]-3-(3,4-dimethylphenyl)-N-methylpropan-1-amine
CID 63521178
1-[2-(chloromethyl)heptyl]-4-methylbenzene
CID 66033261

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene?
The IUPAC name of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene (CID 66036170) is 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene?
The canonical SMILES for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene is Cc1cc(C)c(CC(CCl)Cc2ccc(Br)cc2)c(C)c1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene?
The InChIKey is GPLYVBXSIYPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl/c1-13-8-14(2)19(15(3)9-13)11-17(12-21)10-16-4-6-18(20)7-5-16/h4-9,17H,10-12H2,1-3H3.
What are the key properties of 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene?
2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene has a molecular weight of 365.74 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methyl]-3-chloropropyl]-1,3,5-trimethylbenzene is sourced from PubChem (CID 66036170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).