4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene

C13H18Cl2O — CID 64719241

IUPAC4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(C)CC(C)Cl
InChIInChI=1S/C13H18Cl2O/c1-9(6-10(2)14)7-11-8-12(15)4-5-13(11)16-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRVRITCMSPIWZHV-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.54
Rot. Bonds5

About 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene

4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene (PubChem CID 64719241) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene
PubChem CID64719241
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1CC(C)CC(C)Cl
InChIInChI=1S/C13H18Cl2O/c1-9(6-10(2)14)7-11-8-12(15)4-5-13(11)16-3/h4-5,8-10H,6-7H2,1-3H3
InChIKeyRVRITCMSPIWZHV-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
CID 103050578
1-(5-chloro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 62602017
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-ol
CID 62608604
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-amine
CID 63561705
2-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)ethanamine
CID 115845008
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-ol
CID 63562020
1-(5-chloro-2-methoxyphenyl)-4,4-dimethylpentan-2-amine
CID 63891932
N-tert-butyl-2-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 63521687
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
1-(5-chloro-2-methoxyphenyl)-3,4,4-trimethylpentan-2-ol
CID 114270657
1-(5-chloro-2-methoxyphenyl)-3-propan-2-ylsulfanylpropan-2-amine
CID 65131585

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene?
The IUPAC name of 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene (CID 64719241) is 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene is COc1ccc(Cl)cc1CC(C)CC(C)Cl.
What is the InChIKey of 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene?
The InChIKey is RVRITCMSPIWZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-9(6-10(2)14)7-11-8-12(15)4-5-13(11)16-3/h4-5,8-10H,6-7H2,1-3H3.
What are the key properties of 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene?
4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene has a molecular weight of 261.19 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-methylpentyl)-1-methoxybenzene is sourced from PubChem (CID 64719241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).