1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene

C11H14Cl2 — CID 25021518

IUPAC1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(CCl)CCl)c1
InChIInChI=1S/C11H14Cl2/c1-8-3-9(2)5-10(4-8)11(6-12)7-13/h3-5,11H,6-7H2,1-2H3
InChIKeyPTOMCDOYKAMTPM-UHFFFAOYSA-N
MW217.14 g/mol
LogP3.86
Rot. Bonds3

About 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene

1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene (PubChem CID 25021518) has the molecular formula C11H14Cl2 and a molecular weight of 217.14 g/mol. Its IUPAC name is 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
PubChem CID25021518
Molecular FormulaC11H14Cl2
Molecular Weight217.14 g/mol
Exact Mass216.05
IUPAC Name1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C(CCl)CCl)c1
InChIInChI=1S/C11H14Cl2/c1-8-3-9(2)5-10(4-8)11(6-12)7-13/h3-5,11H,6-7H2,1-2H3
InChIKeyPTOMCDOYKAMTPM-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 53.86
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-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
1,3-dimethyl-5-octan-3-ylbenzene
CID 19963892
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79416670
(2R)-2-(3,5-dimethylphenyl)pentane-1,5-diol
CID 165177100
1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
bis(3,5-dimethylphenyl)methylphosphane
CID 23104852
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
bis(3,5-dimethylphenyl)methanamine
CID 115796405
4-(3,5-dimethylphenyl)hexane-1,2-diol
CID 83922430

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene?
The IUPAC name of 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene (CID 25021518) is 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene.
What is the SMILES notation for 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene?
The canonical SMILES for 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene is Cc1cc(C)cc(C(CCl)CCl)c1.
What is the InChIKey of 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene?
The InChIKey is PTOMCDOYKAMTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2/c1-8-3-9(2)5-10(4-8)11(6-12)7-13/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene?
1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene has a molecular weight of 217.14 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dichloropropan-2-yl)-3,5-dimethylbenzene is sourced from PubChem (CID 25021518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).