1-(2-chlorobutyl)-3-methylbenzene

C11H15Cl — CID 63016853

IUPAC1-(2-chlorobutyl)-3-methylbenzene
SMILESCCC(Cl)Cc1cccc(C)c1
InChIInChI=1S/C11H15Cl/c1-3-11(12)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyJBEHGCYENOMYQG-UHFFFAOYSA-N
MW182.69 g/mol
LogP3.55
Rot. Bonds3

About 1-(2-chlorobutyl)-3-methylbenzene

1-(2-chlorobutyl)-3-methylbenzene (PubChem CID 63016853) has the molecular formula C11H15Cl and a molecular weight of 182.69 g/mol. Its IUPAC name is 1-(2-chlorobutyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-chlorobutyl)-3-methylbenzene
PubChem CID63016853
Molecular FormulaC11H15Cl
Molecular Weight182.69 g/mol
Exact Mass182.09
IUPAC Name1-(2-chlorobutyl)-3-methylbenzene
SMILESCCC(Cl)Cc1cccc(C)c1
InChIInChI=1S/C11H15Cl/c1-3-11(12)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyJBEHGCYENOMYQG-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.69
LogP ≤ 53.55
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-(2-chlorobutyl)-3,5-dimethylbenzene
CID 130480288
1-[(2R)-2-chloro-3-phenylmethoxypropyl]-3-methylbenzene
CID 125465261
1-methyl-3-(2-methylsulfanylbutyl)benzene
CID 91134843
2-[4-chloro-5-(3-methylphenyl)pentyl]thiophene
CID 63543569
1-(2-chloro-2-cyclopropylethyl)-3-methylbenzene
CID 63017026
3-methyl-1-(3-methylphenyl)pentan-2-amine
CID 62388327
2-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-difluorobenzene
CID 63542188
3-[(3-methylphenyl)methyl]-N-propylpentan-2-amine
CID 54896933
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
N-ethyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62530963
1-[1-chloro-2-(3-methylphenyl)ethyl]-3,5-difluorobenzene
CID 63542357

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorobutyl)-3-methylbenzene?
The IUPAC name of 1-(2-chlorobutyl)-3-methylbenzene (CID 63016853) is 1-(2-chlorobutyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-chlorobutyl)-3-methylbenzene?
The canonical SMILES for 1-(2-chlorobutyl)-3-methylbenzene is CCC(Cl)Cc1cccc(C)c1.
What is the InChIKey of 1-(2-chlorobutyl)-3-methylbenzene?
The InChIKey is JBEHGCYENOMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl/c1-3-11(12)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 1-(2-chlorobutyl)-3-methylbenzene?
1-(2-chlorobutyl)-3-methylbenzene has a molecular weight of 182.69 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorobutyl)-3-methylbenzene is sourced from PubChem (CID 63016853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).