2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene

C14H20Cl2 — CID 106870652

IUPAC2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CC(C)C)c(Cl)c1
InChIInChI=1S/C14H20Cl2/c1-10(2)6-12(9-15)8-13-5-4-11(3)7-14(13)16/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyWNWFSYRFTVANDZ-UHFFFAOYSA-N
MW259.22 g/mol
LogP5.09
Rot. Bonds5

About 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene

2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene (PubChem CID 106870652) has the molecular formula C14H20Cl2 and a molecular weight of 259.22 g/mol. Its IUPAC name is 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
PubChem CID106870652
Molecular FormulaC14H20Cl2
Molecular Weight259.22 g/mol
Exact Mass258.09
IUPAC Name2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene
SMILESCc1ccc(CC(CCl)CC(C)C)c(Cl)c1
InChIInChI=1S/C14H20Cl2/c1-10(2)6-12(9-15)8-13-5-4-11(3)7-14(13)16/h4-5,7,10,12H,6,8-9H2,1-3H3
InChIKeyWNWFSYRFTVANDZ-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.22
LogP ≤ 55.09
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

2-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propan-2-ylpentan-1-amine
CID 106869442
2-[2-(chloromethyl)-4-methylpentyl]-1-methoxy-4-methylbenzene
CID 66035867
1-(2-chloro-4-methylphenyl)-N,4-dimethylpentan-2-amine
CID 106865986
1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
CID 114349869
1-chloro-3-(2-chloro-4-methylphenyl)propan-2-amine;hydrochloride
CID 162376791
2-chloro-1-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 106870664
5-(2-chloro-4-methylphenyl)-4-methylpentan-2-amine
CID 106870188
2-[(2-chloro-4-methylphenyl)methyl]butan-1-ol
CID 106870597
2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propanenitrile
CID 106869774
1-(2-chloro-4-methylphenyl)-3,4-dimethylpentan-2-amine
CID 106866564
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
CID 66048101
1-(2-chloro-4-methylphenyl)-N,5-dimethylhexan-2-amine
CID 106866712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene?
The IUPAC name of 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene (CID 106870652) is 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene is Cc1ccc(CC(CCl)CC(C)C)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene?
The InChIKey is WNWFSYRFTVANDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2/c1-10(2)6-12(9-15)8-13-5-4-11(3)7-14(13)16/h4-5,7,10,12H,6,8-9H2,1-3H3.
What are the key properties of 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene?
2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene has a molecular weight of 259.22 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(chloromethyl)-4-methylpentyl]-4-methylbenzene is sourced from PubChem (CID 106870652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).