1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene

C18H20Cl2 — CID 79448356

IUPAC1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)(CCl)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20Cl2/c1-14-3-7-16(8-4-14)11-18(12-19,13-20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyJECXTAYUTNIWEY-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.26
Rot. Bonds5

About 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene

1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene (PubChem CID 79448356) has the molecular formula C18H20Cl2 and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
PubChem CID79448356
Molecular FormulaC18H20Cl2
Molecular Weight307.26 g/mol
Exact Mass306.09
IUPAC Name1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)(CCl)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H20Cl2/c1-14-3-7-16(8-4-14)11-18(12-19,13-20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyJECXTAYUTNIWEY-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-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-chloro-3-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]benzene
CID 79447991
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
CID 134888789
4-[3-chloro-2-(chloromethyl)-2-(4-chlorophenyl)propyl]-1,2-dimethylbenzene
CID 79446806
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,2-dimethylbenzene
CID 79444727
1-[3-chloro-2-(chloromethyl)-2-(4-fluorophenyl)propyl]-4-iodobenzene
CID 79453477
4-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-thiazole
CID 79448261
5-bromo-2-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]pyridine
CID 104813484
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1-methyl-1,2,4-triazole
CID 79448082
4-chloro-5-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 79446784
1-[1-chloro-2-(chloromethyl)-5-methoxypentan-2-yl]-4-methylbenzene
CID 79448262

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene (CID 79448356) is 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene is Cc1ccc(CC(CCl)(CCl)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene?
The InChIKey is JECXTAYUTNIWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2/c1-14-3-7-16(8-4-14)11-18(12-19,13-20)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene?
1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene has a molecular weight of 307.26 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene is sourced from PubChem (CID 79448356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).