1-(1-chloropentan-2-yl)-3-methylbenzene

C12H17Cl — CID 79417033

IUPAC1-(1-chloropentan-2-yl)-3-methylbenzene
SMILESCCCC(CCl)c1cccc(C)c1
InChIInChI=1S/C12H17Cl/c1-3-5-12(9-13)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3
InChIKeyDMZCILXNZIHPJZ-UHFFFAOYSA-N
MW196.72 g/mol
LogP4.12
Rot. Bonds4

About 1-(1-chloropentan-2-yl)-3-methylbenzene

1-(1-chloropentan-2-yl)-3-methylbenzene (PubChem CID 79417033) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(1-chloropentan-2-yl)-3-methylbenzene.

Molecular Properties

Compound Name1-(1-chloropentan-2-yl)-3-methylbenzene
PubChem CID79417033
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(1-chloropentan-2-yl)-3-methylbenzene
SMILESCCCC(CCl)c1cccc(C)c1
InChIInChI=1S/C12H17Cl/c1-3-5-12(9-13)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3
InChIKeyDMZCILXNZIHPJZ-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
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-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
1-chloropentan-2-ylbenzene
CID 524326
1-(3-methylphenyl)butane-1-thiol
CID 175144384
1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79416670
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
3-(3-methylphenyl)pentan-1-amine
CID 82074944
5-[4-chloro-3-(3-methylphenyl)butyl]-4-methyl-1,3-thiazole
CID 79423423
1-methyl-3-[1-[2-(3-methylphenyl)butoxy]butan-2-yl]benzene
CID 139620258
N-ethyl-1-(3-methylphenyl)butan-1-amine
CID 60818713
2-(3-methylphenyl)undecan-1-ol
CID 79417930
1-chloro-4-(1-chloropentan-2-yl)benzene
CID 79019451
1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417926

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropentan-2-yl)-3-methylbenzene?
The IUPAC name of 1-(1-chloropentan-2-yl)-3-methylbenzene (CID 79417033) is 1-(1-chloropentan-2-yl)-3-methylbenzene.
What is the SMILES notation for 1-(1-chloropentan-2-yl)-3-methylbenzene?
The canonical SMILES for 1-(1-chloropentan-2-yl)-3-methylbenzene is CCCC(CCl)c1cccc(C)c1.
What is the InChIKey of 1-(1-chloropentan-2-yl)-3-methylbenzene?
The InChIKey is DMZCILXNZIHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-3-5-12(9-13)11-7-4-6-10(2)8-11/h4,6-8,12H,3,5,9H2,1-2H3.
What are the key properties of 1-(1-chloropentan-2-yl)-3-methylbenzene?
1-(1-chloropentan-2-yl)-3-methylbenzene has a molecular weight of 196.72 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropentan-2-yl)-3-methylbenzene is sourced from PubChem (CID 79417033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).