2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene

C17H26BrClO — CID 104661921

IUPAC2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)CC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C17H26BrClO/c1-6-9-20-16-8-7-13(11-14(16)18)15(19)10-12(2)17(3,4)5/h7-8,11-12,15H,6,9-10H2,1-5H3
InChIKeyHXSLXGFMQWAIOH-UHFFFAOYSA-N
MW361.75 g/mol
LogP6.59
Rot. Bonds6

About 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene

2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene (PubChem CID 104661921) has the molecular formula C17H26BrClO and a molecular weight of 361.75 g/mol. Its IUPAC name is 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene.

Molecular Properties

Compound Name2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
PubChem CID104661921
Molecular FormulaC17H26BrClO
Molecular Weight361.75 g/mol
Exact Mass360.09
IUPAC Name2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene
SMILESCCCOc1ccc(C(Cl)CC(C)C(C)(C)C)cc1Br
InChIInChI=1S/C17H26BrClO/c1-6-9-20-16-8-7-13(11-14(16)18)15(19)10-12(2)17(3,4)5/h7-8,11-12,15H,6,9-10H2,1-5H3
InChIKeyHXSLXGFMQWAIOH-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.75
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene 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

2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-[2-(3-bromo-4-propoxyphenyl)-2-chloroethyl]bicyclo[2.2.1]heptane
CID 104661909

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene?
The IUPAC name of 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene (CID 104661921) is 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene.
What is the SMILES notation for 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene?
The canonical SMILES for 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene is CCCOc1ccc(C(Cl)CC(C)C(C)(C)C)cc1Br.
What is the InChIKey of 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene?
The InChIKey is HXSLXGFMQWAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClO/c1-6-9-20-16-8-7-13(11-14(16)18)15(19)10-12(2)17(3,4)5/h7-8,11-12,15H,6,9-10H2,1-5H3.
What are the key properties of 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene?
2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene has a molecular weight of 361.75 g/mol, XLogP of 6.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-chloro-3,4,4-trimethylpentyl)-1-propoxybenzene is sourced from PubChem (CID 104661921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).