1-(2-chloropropyl)-2,4,5-trimethylbenzene

C12H17Cl — CID 163503442

IUPAC1-(2-chloropropyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(CC(C)Cl)cc1C
InChIInChI=1S/C12H17Cl/c1-8-5-10(3)12(6-9(8)2)7-11(4)13/h5-6,11H,7H2,1-4H3
InChIKeyCWRANOTYBJDXJR-UHFFFAOYSA-N
MW196.72 g/mol
LogP3.78
Rot. Bonds2

About 1-(2-chloropropyl)-2,4,5-trimethylbenzene

1-(2-chloropropyl)-2,4,5-trimethylbenzene (PubChem CID 163503442) has the molecular formula C12H17Cl and a molecular weight of 196.72 g/mol. Its IUPAC name is 1-(2-chloropropyl)-2,4,5-trimethylbenzene.

Molecular Properties

Compound Name1-(2-chloropropyl)-2,4,5-trimethylbenzene
PubChem CID163503442
Molecular FormulaC12H17Cl
Molecular Weight196.72 g/mol
Exact Mass196.10
IUPAC Name1-(2-chloropropyl)-2,4,5-trimethylbenzene
SMILESCc1cc(C)c(CC(C)Cl)cc1C
InChIInChI=1S/C12H17Cl/c1-8-5-10(3)12(6-9(8)2)7-11(4)13/h5-6,11H,7H2,1-4H3
InChIKeyCWRANOTYBJDXJR-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.72
LogP ≤ 53.78
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

1,2,4-trimethyl-5-(2-methylpropyl)benzene
CID 22968949
methyl 3-methyl-2-[(2,4,5-trimethylphenyl)methyl]butanoate
CID 116931426
1-fluoro-2,4-dimethyl-5-(2-methylpropyl)benzene
CID 160613848
1-N-[(2,4,5-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196543
4-[(2S)-3-hydroxy-2-methylpropyl]-2,5-dimethylphenol
CID 130612651
4-bromo-2-chloro-1-(2-chloropropyl)benzene
CID 130480423
CID 88509431
CID 88509431
2-methyl-4-(2,4,5-trimethylphenyl)butan-2-ol
CID 82470365
(1R)-1-(4-chlorophenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 81352293
2-(2,4,5-trimethylphenyl)ethanamine;hydrochloride
CID 54602364
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
methane;1,2,4,5-tetramethylbenzene
CID 162125793

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropropyl)-2,4,5-trimethylbenzene?
The IUPAC name of 1-(2-chloropropyl)-2,4,5-trimethylbenzene (CID 163503442) is 1-(2-chloropropyl)-2,4,5-trimethylbenzene.
What is the SMILES notation for 1-(2-chloropropyl)-2,4,5-trimethylbenzene?
The canonical SMILES for 1-(2-chloropropyl)-2,4,5-trimethylbenzene is Cc1cc(C)c(CC(C)Cl)cc1C.
What is the InChIKey of 1-(2-chloropropyl)-2,4,5-trimethylbenzene?
The InChIKey is CWRANOTYBJDXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl/c1-8-5-10(3)12(6-9(8)2)7-11(4)13/h5-6,11H,7H2,1-4H3.
What are the key properties of 1-(2-chloropropyl)-2,4,5-trimethylbenzene?
1-(2-chloropropyl)-2,4,5-trimethylbenzene has a molecular weight of 196.72 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropropyl)-2,4,5-trimethylbenzene is sourced from PubChem (CID 163503442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).