1-(1-chlorohexan-2-yl)-4-methylbenzene

C13H19Cl — CID 79436846

IUPAC1-(1-chlorohexan-2-yl)-4-methylbenzene
SMILESCCCCC(CCl)c1ccc(C)cc1
InChIInChI=1S/C13H19Cl/c1-3-4-5-13(10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyCAZUIDWRQFSTCZ-UHFFFAOYSA-N
MW210.75 g/mol
LogP4.51
Rot. Bonds5

About 1-(1-chlorohexan-2-yl)-4-methylbenzene

1-(1-chlorohexan-2-yl)-4-methylbenzene (PubChem CID 79436846) has the molecular formula C13H19Cl and a molecular weight of 210.75 g/mol. Its IUPAC name is 1-(1-chlorohexan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-chlorohexan-2-yl)-4-methylbenzene
PubChem CID79436846
Molecular FormulaC13H19Cl
Molecular Weight210.75 g/mol
Exact Mass210.12
IUPAC Name1-(1-chlorohexan-2-yl)-4-methylbenzene
SMILESCCCCC(CCl)c1ccc(C)cc1
InChIInChI=1S/C13H19Cl/c1-3-4-5-13(10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3
InChIKeyCAZUIDWRQFSTCZ-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.75
LogP ≤ 54.51
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-(4-butoxy-1-chlorobutan-2-yl)-4-methylbenzene
CID 79436616
1-methyl-4-undecan-6-ylbenzene
CID 54207407
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
1-(1-chloro-5,5-dimethylhexan-2-yl)-4-methylbenzene
CID 79435760
1-chlorooctan-2-ylbenzene
CID 66033446
2-(4-methylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 79437253
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
1-chloro-4-(1-chloropentan-2-yl)benzene
CID 79019451
N-methyl-2-(4-methylphenyl)nonan-1-amine
CID 79436826
1-chloro-2-(4-methylphenyl)hexan-1-amine
CID 70432186
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
1-chloropentan-2-ylbenzene
CID 524326

Frequently Asked Questions

What is the IUPAC name of 1-(1-chlorohexan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(1-chlorohexan-2-yl)-4-methylbenzene (CID 79436846) is 1-(1-chlorohexan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(1-chlorohexan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(1-chlorohexan-2-yl)-4-methylbenzene is CCCCC(CCl)c1ccc(C)cc1.
What is the InChIKey of 1-(1-chlorohexan-2-yl)-4-methylbenzene?
The InChIKey is CAZUIDWRQFSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl/c1-3-4-5-13(10-14)12-8-6-11(2)7-9-12/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of 1-(1-chlorohexan-2-yl)-4-methylbenzene?
1-(1-chlorohexan-2-yl)-4-methylbenzene has a molecular weight of 210.75 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chlorohexan-2-yl)-4-methylbenzene is sourced from PubChem (CID 79436846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).