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

C14H20BrClO2 — CID 114876269

IUPAC3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
SMILESCCC(C)CC(Cl)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H20BrClO2/c1-5-9(2)8-11(16)10-6-7-12(17-3)13(15)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyIQPHNHGMUKNBKD-UHFFFAOYSA-N
MW335.67 g/mol
LogP5.18
Rot. Bonds6

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

3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene (PubChem CID 114876269) has the molecular formula C14H20BrClO2 and a molecular weight of 335.67 g/mol. Its IUPAC name is 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene.

Molecular Properties

Compound Name3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
PubChem CID114876269
Molecular FormulaC14H20BrClO2
Molecular Weight335.67 g/mol
Exact Mass334.03
IUPAC Name3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
SMILESCCC(C)CC(Cl)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C14H20BrClO2/c1-5-9(2)8-11(16)10-6-7-12(17-3)13(15)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3
InChIKeyIQPHNHGMUKNBKD-UHFFFAOYSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.67
LogP ≤ 55.18
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-chloro-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene
CID 114876268
ethyl 2-(3-bromo-2,4-dimethoxyphenyl)butanoate
CID 103523779
2-amino-2-(3-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714339
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
1-(3-bromo-2,4-dimethoxyphenyl)-2-methylsulfanylethanamine
CID 103523339
3-bromo-1-[chloro-(2,2-dimethylcyclopropyl)methyl]-2,4-dimethoxybenzene
CID 107002853
1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
CID 103523455
1-(3-bromo-2,4-dimethoxyphenyl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 103523381
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
1-(3-bromo-2,4-dimethoxyphenyl)-2-(propylamino)ethanol
CID 103524083

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The IUPAC name of 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene (CID 114876269) is 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene.
What is the SMILES notation for 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The canonical SMILES for 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene is CCC(C)CC(Cl)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
The InChIKey is IQPHNHGMUKNBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO2/c1-5-9(2)8-11(16)10-6-7-12(17-3)13(15)14(10)18-4/h6-7,9,11H,5,8H2,1-4H3.
What are the key properties of 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene?
3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene has a molecular weight of 335.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-chloro-3-methylpentyl)-2,4-dimethoxybenzene is sourced from PubChem (CID 114876269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).