1-(4-chloropentyl)-2-methylbenzene

C12H17Cl — CID 64515868

IUPAC1-(4-chloropentyl)-2-methylbenzene
SMILESCc1ccccc1CCCC(C)Cl
InChIInChI=1S/C12H17Cl/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyWSMMOZANLFTAKJ-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.95
Rot. Bonds4

About 1-(4-chloropentyl)-2-methylbenzene

1-(4-chloropentyl)-2-methylbenzene (PubChem CID 64515868) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(4-chloropentyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(4-chloropentyl)-2-methylbenzene
PubChem CID64515868
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(4-chloropentyl)-2-methylbenzene
SMILESCc1ccccc1CCCC(C)Cl
InChIInChI=1S/C12H17Cl/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyWSMMOZANLFTAKJ-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.95
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-methyl-2-(4-methylhexyl)benzene
CID 123235312
1-(4-bromo-5-methylhexyl)-2-methylbenzene
CID 64508318
2-methyl-6-(2-methylphenyl)hexan-3-amine
CID 64505350
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
6-(2-methylphenyl)hexan-3-ol
CID 64514172
1-(4-chloropentyl)-2,3-difluorobenzene
CID 64516100
chloroform;2-(2-methylphenyl)ethanol
CID 68926647
1-(3-chlorobutyl)-2-fluoro-3-methylbenzene
CID 130921212
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
dichloro-[3-(2-methylphenyl)propyl]silane
CID 158078615
4-methyl-1-(2-methylphenyl)pentan-3-amine
CID 43175902

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloropentyl)-2-methylbenzene?
The IUPAC name of 1-(4-chloropentyl)-2-methylbenzene (CID 64515868) is 1-(4-chloropentyl)-2-methylbenzene.
What is the SMILES notation for 1-(4-chloropentyl)-2-methylbenzene?
The canonical SMILES for 1-(4-chloropentyl)-2-methylbenzene is Cc1ccccc1CCCC(C)Cl.
What is the InChIKey of 1-(4-chloropentyl)-2-methylbenzene?
The InChIKey is WSMMOZANLFTAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-10-6-3-4-8-12(10)9-5-7-11(2)13/h3-4,6,8,11H,5,7,9H2,1-2H3.
What are the key properties of 1-(4-chloropentyl)-2-methylbenzene?
1-(4-chloropentyl)-2-methylbenzene has a molecular weight of 196.72 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloropentyl)-2-methylbenzene is sourced from PubChem (CID 64515868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).