3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene

C14H20Cl2O2 — CID 114876268

IUPAC3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
SMILESCCC(C)CC(Cl)c1ccc(OC)c(Cl)c1OC
InChIInChI=1S/C14H20Cl2O2/c1-5-9(2)8-11(15)10-6-7-12(17-3)13(16)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyCSRUADGOYFQHMI-UHFFFAOYSA-N
MW291.22 g/mol
LogP5.07
Rot. Bonds6

About 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene

3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene (PubChem CID 114876268) has the molecular formula C14H20Cl2O2 and a molecular weight of 291.22 g/mol. Its IUPAC name is 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
PubChem CID114876268
Molecular FormulaC14H20Cl2O2
Molecular Weight291.22 g/mol
Exact Mass290.08
IUPAC Name3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
SMILESCCC(C)CC(Cl)c1ccc(OC)c(Cl)c1OC
InChIInChI=1S/C14H20Cl2O2/c1-5-9(2)8-11(15)10-6-7-12(17-3)13(16)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyCSRUADGOYFQHMI-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.22
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876269
1-(2-chloro-3,4-dimethoxyphenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 63630963
(1R,2S)-1-amino-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylpentan-2-ol;hydrochloride
CID 171261628
(1S)-1-(2-chloro-3,4-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171221545
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
CID 107961375
2-chloro-2-(2-chloro-3,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 63630984
1-(2,4-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65150825
1-(2,3-dimethoxyphenyl)-3-methylpentan-1-ol
CID 65151048
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
1-(1-chlorobutyl)-4-methoxynaphthalene
CID 63430592
2-(2,3-dichloro-4-methoxyphenyl)butanenitrile
CID 116964591

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The IUPAC name of 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene (CID 114876268) is 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The canonical SMILES for 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene is CCC(C)CC(Cl)c1ccc(OC)c(Cl)c1OC.
What is the InChIKey of 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The InChIKey is CSRUADGOYFQHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O2/c1-5-9(2)8-11(15)10-6-7-12(17-3)13(16)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene has a molecular weight of 291.22 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 114876268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).