2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene

C17H19BrO — CID 171037157

IUPAC2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene
SMILESCc1cccc(-c2cccc(C)c2OCCCBr)c1
InChIInChI=1S/C17H19BrO/c1-13-6-3-8-15(12-13)16-9-4-7-14(2)17(16)19-11-5-10-18/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyNVVGQYYKJKMAHD-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.13
Rot. Bonds5

About 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene

2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene (PubChem CID 171037157) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene.

Molecular Properties

Compound Name2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene
PubChem CID171037157
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene
SMILESCc1cccc(-c2cccc(C)c2OCCCBr)c1
InChIInChI=1S/C17H19BrO/c1-13-6-3-8-15(12-13)16-9-4-7-14(2)17(16)19-11-5-10-18/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyNVVGQYYKJKMAHD-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene?
The IUPAC name of 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene (CID 171037157) is 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene.
What is the SMILES notation for 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene?
The canonical SMILES for 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene is Cc1cccc(-c2cccc(C)c2OCCCBr)c1.
What is the InChIKey of 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene?
The InChIKey is NVVGQYYKJKMAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-13-6-3-8-15(12-13)16-9-4-7-14(2)17(16)19-11-5-10-18/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene?
2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene has a molecular weight of 319.24 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropoxy)-1-methyl-3-(3-methylphenyl)benzene is sourced from PubChem (CID 171037157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).