1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene

C17H19BrO — CID 64995461

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
SMILESCC(C)(CBr)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19BrO/c1-17(2,12-18)13-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyXIOFWJPBOUKHAF-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.15
Rot. Bonds5

About 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene

1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene (PubChem CID 64995461) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
PubChem CID64995461
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene
SMILESCC(C)(CBr)COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C17H19BrO/c1-17(2,12-18)13-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3
InChIKeyXIOFWJPBOUKHAF-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene 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

2,2-dimethyl-3-(4-phenylphenoxy)propan-1-amine
CID 79018967
3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
2,2,4,4-tetramethylpentoxybenzene
CID 70425921
(3-methoxy-2,2-dimethylpropoxy)benzene
CID 141306670
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
CID 64995020
1-(ethylamino)-2-methyl-3-(4-phenylphenoxy)propan-2-ol
CID 66336102
2,2-dimethyl-5-(4-phenylphenoxy)pentan-1-amine
CID 65256122
2-(3-bromo-2,2-dimethylpropoxy)-1,3-dimethylbenzene
CID 64995499
3,3-dimethyl-4-phenoxybutan-1-amine
CID 115019571

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene (CID 64995461) is 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene is CC(C)(CBr)COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene?
The InChIKey is XIOFWJPBOUKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-17(2,12-18)13-19-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene?
1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene has a molecular weight of 319.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-4-phenylbenzene is sourced from PubChem (CID 64995461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).