4-(3-chloropropoxy)-1,2-dimethylbenzene

C11H15ClO — CID 16788005

IUPAC4-(3-chloropropoxy)-1,2-dimethylbenzene
SMILESCc1ccc(OCCCCl)cc1C
InChIInChI=1S/C11H15ClO/c1-9-4-5-11(8-10(9)2)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyKTYIRUDAFDWGFB-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.31
Rot. Bonds4

About 4-(3-chloropropoxy)-1,2-dimethylbenzene

4-(3-chloropropoxy)-1,2-dimethylbenzene (PubChem CID 16788005) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-(3-chloropropoxy)-1,2-dimethylbenzene
PubChem CID16788005
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-(3-chloropropoxy)-1,2-dimethylbenzene
SMILESCc1ccc(OCCCCl)cc1C
InChIInChI=1S/C11H15ClO/c1-9-4-5-11(8-10(9)2)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyKTYIRUDAFDWGFB-UHFFFAOYSA-N
XLogP3.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
1,2-dimethyl-4-propoxybenzene
CID 23549082
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
1,4-bis(3-chloropropoxy)benzene
CID 20523958
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858
4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
CID 14404505
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
4-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-1,2-dimethylbenzene?
The IUPAC name of 4-(3-chloropropoxy)-1,2-dimethylbenzene (CID 16788005) is 4-(3-chloropropoxy)-1,2-dimethylbenzene.
What is the SMILES notation for 4-(3-chloropropoxy)-1,2-dimethylbenzene?
The canonical SMILES for 4-(3-chloropropoxy)-1,2-dimethylbenzene is Cc1ccc(OCCCCl)cc1C.
What is the InChIKey of 4-(3-chloropropoxy)-1,2-dimethylbenzene?
The InChIKey is KTYIRUDAFDWGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-9-4-5-11(8-10(9)2)13-7-3-6-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(3-chloropropoxy)-1,2-dimethylbenzene?
4-(3-chloropropoxy)-1,2-dimethylbenzene has a molecular weight of 198.69 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-1,2-dimethylbenzene is sourced from PubChem (CID 16788005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).