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

C18H20Cl2 — CID 79453566

IUPAC1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(CCl)(CCl)Cc2ccccc2C)c1
InChIInChI=1S/C18H20Cl2/c1-14-6-5-9-17(10-14)18(12-19,13-20)11-16-8-4-3-7-15(16)2/h3-10H,11-13H2,1-2H3
InChIKeyASVWHGLSBWTKEO-UHFFFAOYSA-N
MW307.26 g/mol
LogP5.26
Rot. Bonds5

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

1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene (PubChem CID 79453566) has the molecular formula C18H20Cl2 and a molecular weight of 307.26 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
PubChem CID79453566
Molecular FormulaC18H20Cl2
Molecular Weight307.26 g/mol
Exact Mass306.09
IUPAC Name1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(CCl)(CCl)Cc2ccccc2C)c1
InChIInChI=1S/C18H20Cl2/c1-14-6-5-9-17(10-14)18(12-19,13-20)11-16-8-4-3-7-15(16)2/h3-10H,11-13H2,1-2H3
InChIKeyASVWHGLSBWTKEO-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'}

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Related Compounds

1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-2-methylbenzene
CID 79453063
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
2-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,4-dimethylbenzene
CID 79447240
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
CID 79453481
2-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-4-fluoro-1-methylbenzene
CID 105376123
1-chloro-2-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]benzene
CID 79453918
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1-[1-chloro-2-(chloromethyl)-5-phenylpentan-2-yl]-3-methylbenzene
CID 79444007
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2-methoxybenzene
CID 79446963

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene (CID 79453566) is 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene is Cc1cccc(C(CCl)(CCl)Cc2ccccc2C)c1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The InChIKey is ASVWHGLSBWTKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2/c1-14-6-5-9-17(10-14)18(12-19,13-20)11-16-8-4-3-7-15(16)2/h3-10H,11-13H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-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-(2-methylphenyl)propan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79453566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).