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

C13H18Cl2O — CID 104546269

IUPAC4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
SMILESCCCC(C)C(Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H18Cl2O/c1-4-5-9(2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9,13H,4-5H2,1-3H3
InChIKeyBFYGYEZGVYMKDJ-UHFFFAOYSA-N
MW261.19 g/mol
LogP5.06
Rot. Bonds5

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

4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene (PubChem CID 104546269) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene.

Molecular Properties

Compound Name4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
PubChem CID104546269
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
SMILESCCCC(C)C(Cl)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H18Cl2O/c1-4-5-9(2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9,13H,4-5H2,1-3H3
InChIKeyBFYGYEZGVYMKDJ-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.19
LogP ≤ 55.06
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

2-(1-chloro-2-methylpentyl)-4-fluoro-1-methoxybenzene
CID 63432919
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-methylpentan-1-amine
CID 104545976
2-(5-chloro-2-methoxyphenyl)-3-methylhexanenitrile
CID 107886167
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-(5-chloro-2-methoxyphenyl)-N,3-dimethylhexan-1-amine
CID 114012916
1-(5-chloro-2-methoxyphenyl)-2-propylpentan-1-amine
CID 104545774
1-(5-chloro-2-methoxyphenyl)-3-methylhexan-1-amine
CID 115845367
4-(1-chloro-2-methylpentyl)-1-methoxy-2-methylbenzene
CID 63434238
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845507
2-(4-bromo-3-methylbutan-2-yl)-4-chloro-1-methoxybenzene
CID 83933115
2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene?
The IUPAC name of 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene (CID 104546269) is 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene.
What is the SMILES notation for 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene?
The canonical SMILES for 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene is CCCC(C)C(Cl)c1cc(Cl)ccc1OC.
What is the InChIKey of 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene?
The InChIKey is BFYGYEZGVYMKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-4-5-9(2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene?
4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene has a molecular weight of 261.19 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene is sourced from PubChem (CID 104546269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).