1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene

C15H22BrClO2 — CID 63432715

IUPAC1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Cl)CC(C)C)cc1OCC
InChIInChI=1S/C15H22BrClO2/c1-5-18-14-8-11(13(17)7-10(3)4)12(16)9-15(14)19-6-2/h8-10,13H,5-7H2,1-4H3
InChIKeyNRCPJNZRQPPBIK-UHFFFAOYSA-N
MW349.70 g/mol
LogP5.57
Rot. Bonds7

About 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene

1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene (PubChem CID 63432715) has the molecular formula C15H22BrClO2 and a molecular weight of 349.70 g/mol. Its IUPAC name is 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
PubChem CID63432715
Molecular FormulaC15H22BrClO2
Molecular Weight349.70 g/mol
Exact Mass348.05
IUPAC Name1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene
SMILESCCOc1cc(Br)c(C(Cl)CC(C)C)cc1OCC
InChIInChI=1S/C15H22BrClO2/c1-5-18-14-8-11(13(17)7-10(3)4)12(16)9-15(14)19-6-2/h8-10,13H,5-7H2,1-4H3
InChIKeyNRCPJNZRQPPBIK-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.70
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-2-(1-chloro-2-ethylbutyl)-4,5-diethoxybenzene
CID 63433283
4-(1-chloro-3-methylbutyl)-1,2-diethoxybenzene
CID 63433848
(1R)-1-(2-bromo-4,5-diethoxyphenyl)propan-1-amine
CID 82759031
1-chloro-2-(1-chloro-3-methylpentyl)-4,5-diethoxybenzene
CID 114876048
3-[(2-bromo-4,5-diethoxyphenyl)-chloromethyl]furan
CID 63433198
1-bromo-2-(1-bromo-2,2-difluoroethyl)-4,5-diethoxybenzene
CID 103514520
1-bromo-2-(1-bromo-2-methylsulfonylpropyl)-4,5-diethoxybenzene
CID 104521513
1-(2-bromo-4,5-diethoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 43497418
1-bromo-4,5-diethoxy-2-iodobenzene
CID 81479058
(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethanamine
CID 4661374
1-bromo-2-(1-bromohexyl)-4,5-diethoxybenzene
CID 63441595
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene?
The IUPAC name of 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene (CID 63432715) is 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene.
What is the SMILES notation for 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene?
The canonical SMILES for 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene is CCOc1cc(Br)c(C(Cl)CC(C)C)cc1OCC.
What is the InChIKey of 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene?
The InChIKey is NRCPJNZRQPPBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrClO2/c1-5-18-14-8-11(13(17)7-10(3)4)12(16)9-15(14)19-6-2/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene?
1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene has a molecular weight of 349.70 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-chloro-3-methylbutyl)-4,5-diethoxybenzene is sourced from PubChem (CID 63432715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).