2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane

C17H21Cl — CID 178006479

IUPAC2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(-c2ccc(C)cc2CCl)cc1
InChIInChI=1S/C15H15Cl.C2H6/c1-11-3-6-13(7-4-11)15-8-5-12(2)9-14(15)10-16;1-2/h3-9H,10H2,1-2H3;1-2H3
InChIKeyFDQMQBYGPDOOEI-UHFFFAOYSA-N
MW260.81 g/mol
LogP5.74
Rot. Bonds2

About 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane

2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane (PubChem CID 178006479) has the molecular formula C17H21Cl and a molecular weight of 260.81 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane.

Molecular Properties

Compound Name2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane
PubChem CID178006479
Molecular FormulaC17H21Cl
Molecular Weight260.81 g/mol
Exact Mass260.13
IUPAC Name2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane
SMILESCC.Cc1ccc(-c2ccc(C)cc2CCl)cc1
InChIInChI=1S/C15H15Cl.C2H6/c1-11-3-6-13(7-4-11)15-8-5-12(2)9-14(15)10-16;1-2/h3-9H,10H2,1-2H3;1-2H3
InChIKeyFDQMQBYGPDOOEI-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.81
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane 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-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane?
The IUPAC name of 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane (CID 178006479) is 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane.
What is the SMILES notation for 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane?
The canonical SMILES for 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane is CC.Cc1ccc(-c2ccc(C)cc2CCl)cc1.
What is the InChIKey of 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane?
The InChIKey is FDQMQBYGPDOOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl.C2H6/c1-11-3-6-13(7-4-11)15-8-5-12(2)9-14(15)10-16;1-2/h3-9H,10H2,1-2H3;1-2H3.
What are the key properties of 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane?
2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane has a molecular weight of 260.81 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methyl-1-(4-methylphenyl)benzene;ethane is sourced from PubChem (CID 178006479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).