4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene

C14H21Cl — CID 66035218

IUPAC4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CCl)C(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3
InChIKeyXJBFGSXGZDVZOH-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.36
Rot. Bonds4

About 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene

4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene (PubChem CID 66035218) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
PubChem CID66035218
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene
SMILESCc1ccc(CC(CCl)C(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3
InChIKeyXJBFGSXGZDVZOH-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.78
LogP ≤ 54.36
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

4-(2-chloro-3-methylbutyl)-1,2-dimethylbenzene
CID 63520209
1,2-dimethyl-4-(2-methylpropyl)benzene;methane
CID 143912284
4-(2-bromo-3-methylbutyl)-1,2-dimethylbenzene
CID 63542558
2-[(3,4-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931638
4-(2-ethylbutyl)-1,2-dimethylbenzene
CID 91377891
3-(3,4-dimethylphenyl)-2-methylpropanal
CID 64665590
1-(3,4-dimethylphenyl)propan-2-amine;sulfuric acid
CID 23619205
4-[(2R)-2-(chloromethyl)-3-methylbutyl]-1-methoxy-2-(2-methoxyethoxymethyl)benzene
CID 59099854
2-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82891114
1-(3,4-dimethylphenyl)-3-methoxy-3-methylbutan-2-ol
CID 79197168
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene (CID 66035218) is 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene is Cc1ccc(CC(CCl)C(C)C)cc1C.
What is the InChIKey of 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene?
The InChIKey is XJBFGSXGZDVZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10(2)14(9-15)8-13-6-5-11(3)12(4)7-13/h5-7,10,14H,8-9H2,1-4H3.
What are the key properties of 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene?
4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-3-methylbutyl]-1,2-dimethylbenzene is sourced from PubChem (CID 66035218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).