2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene

C18H21BrO — CID 107723846

IUPAC2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
SMILESCc1cc(OCCCCc2ccccc2)cc(C)c1Br
InChIInChI=1S/C18H21BrO/c1-14-12-17(13-15(2)18(14)19)20-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyJOTRDJBORUCEGC-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.47
Rot. Bonds6

About 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene

2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene (PubChem CID 107723846) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene.

Molecular Properties

Compound Name2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
PubChem CID107723846
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
SMILESCc1cc(OCCCCc2ccccc2)cc(C)c1Br
InChIInChI=1S/C18H21BrO/c1-14-12-17(13-15(2)18(14)19)20-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3
InChIKeyJOTRDJBORUCEGC-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene 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

2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
CID 139623906
4-[3-(4-bromo-3,5-dimethylphenoxy)propyl]aniline
CID 107724479
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
6-(4-bromo-3,5-dimethylphenoxy)hexan-1-ol
CID 107723451
1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
CID 59931437
1-ethyl-4-(4-phenylbutoxy)benzene
CID 71034747
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
1,4-bis(6-phenoxyhexyl)benzene
CID 86175301
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
2-bromo-1,3-dimethyl-5-(4-methylpentoxy)benzene
CID 107723972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene?
The IUPAC name of 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene (CID 107723846) is 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene.
What is the SMILES notation for 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene?
The canonical SMILES for 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene is Cc1cc(OCCCCc2ccccc2)cc(C)c1Br.
What is the InChIKey of 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene?
The InChIKey is JOTRDJBORUCEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-14-12-17(13-15(2)18(14)19)20-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3.
What are the key properties of 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene?
2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene has a molecular weight of 333.27 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene is sourced from PubChem (CID 107723846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).