4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene

C14H21Cl — CID 63461673

IUPAC4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyGCWBLNGKJVBXMP-UHFFFAOYSA-N
MW224.78 g/mol
LogP4.50
Rot. Bonds4

About 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene

4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene (PubChem CID 63461673) has the molecular formula C14H21Cl and a molecular weight of 224.78 g/mol. Its IUPAC name is 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
PubChem CID63461673
Molecular FormulaC14H21Cl
Molecular Weight224.78 g/mol
Exact Mass224.13
IUPAC Name4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
SMILESCc1ccc(CCC(Cl)C(C)C)cc1C
InChIInChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3
InChIKeyGCWBLNGKJVBXMP-UHFFFAOYSA-N
XLogP4.50
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 ≤ 54.50
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
4-(3-chloro-4,4-dimethylpentyl)-1,2-dimethylbenzene
CID 63460377
1,2-dichloro-4-(3-chloro-4-methylpentyl)benzene
CID 63460559
1-(3-chloro-4-methylpentyl)-4-iodobenzene
CID 65478133
(2S)-4-(3,4-dimethylphenyl)butan-2-amine
CID 42077524
1-chloro-4-(3-chloro-4-methylpentyl)-2-methoxybenzene
CID 79697795
1-(3-chloro-4-methylpentyl)-4-fluorobenzene
CID 63460750
2-chloro-N-[2-(3,4-dimethylphenyl)ethyl]propanamide
CID 82110156
4-[4-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;ethene
CID 144549568
4-(3-bromopentyl)-1,2-dimethylbenzene
CID 63472190
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene?
The IUPAC name of 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene (CID 63461673) is 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene?
The canonical SMILES for 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene is Cc1ccc(CCC(Cl)C(C)C)cc1C.
What is the InChIKey of 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene?
The InChIKey is GCWBLNGKJVBXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl/c1-10(2)14(15)8-7-13-6-5-11(3)12(4)9-13/h5-6,9-10,14H,7-8H2,1-4H3.
What are the key properties of 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene?
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene has a molecular weight of 224.78 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene is sourced from PubChem (CID 63461673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).