1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene

C19H22Cl2 — CID 134888789

IUPAC1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)(CCl)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22Cl2/c1-15-3-7-17(8-4-15)11-19(13-20,14-21)12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyQCUQSVUKJMDHBW-UHFFFAOYSA-N
MW321.29 g/mol
LogP5.55
Rot. Bonds6

About 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene

1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene (PubChem CID 134888789) has the molecular formula C19H22Cl2 and a molecular weight of 321.29 g/mol. Its IUPAC name is 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
PubChem CID134888789
Molecular FormulaC19H22Cl2
Molecular Weight321.29 g/mol
Exact Mass320.11
IUPAC Name1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)(CCl)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22Cl2/c1-15-3-7-17(8-4-15)11-19(13-20,14-21)12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3
InChIKeyQCUQSVUKJMDHBW-UHFFFAOYSA-N
XLogP5.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.29
LogP ≤ 55.55
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-[1-chloro-2-(chloromethyl)-3-(4-methylphenyl)propan-2-yl]-4-methylbenzene
CID 79448356
1-[2,2-bis(bromomethyl)butyl]-4-methylbenzene
CID 79455954
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
1-[2,2-bis(chloromethyl)butyl]-4-tert-butylbenzene
CID 79447238
ethane;1-methyl-4-(2,2,2-trifluoroethyl)benzene
CID 143144792
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
CID 79447299
2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
CID 105473373
2,2-bis(chloromethyl)pentylbenzene
CID 79447192
3-[(4-methylphenyl)methyl]pentan-3-ol
CID 60799364
4-[2,2-dimethyl-3-(4-methylphenyl)propyl]aniline
CID 170390648
1-(2-methoxy-2-methylpropyl)-4-methylbenzene
CID 158908797

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene?
The IUPAC name of 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene (CID 134888789) is 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene.
What is the SMILES notation for 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene?
The canonical SMILES for 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene is Cc1ccc(CC(CCl)(CCl)Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene?
The InChIKey is QCUQSVUKJMDHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2/c1-15-3-7-17(8-4-15)11-19(13-20,14-21)12-18-9-5-16(2)6-10-18/h3-10H,11-14H2,1-2H3.
What are the key properties of 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene?
1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene has a molecular weight of 321.29 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(chloromethyl)-3-(4-methylphenyl)propyl]-4-methylbenzene is sourced from PubChem (CID 134888789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).