1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene

C17H18Br2O — CID 164892875

IUPAC1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
SMILESCC(C)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H18Br2O/c1-12(2)8-14-9-15(18)17(16(19)10-14)20-11-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyYALDQODDAHNKNL-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.99
Rot. Bonds5

About 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene

1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene (PubChem CID 164892875) has the molecular formula C17H18Br2O and a molecular weight of 398.14 g/mol. Its IUPAC name is 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene.

Molecular Properties

Compound Name1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
PubChem CID164892875
Molecular FormulaC17H18Br2O
Molecular Weight398.14 g/mol
Exact Mass395.97
IUPAC Name1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene
SMILESCC(C)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C17H18Br2O/c1-12(2)8-14-9-15(18)17(16(19)10-14)20-11-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3
InChIKeyYALDQODDAHNKNL-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene 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

1,3-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]-5-(2-methylpropyl)benzene
CID 59422757
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112752192
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
3-bromo-5-methyl-4-phenylmethoxyaniline
CID 142435992
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
CID 126122856
2-[(3,5-dibromo-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 17157112
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2,3-dimethylaniline
CID 126123491
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene?
The IUPAC name of 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene (CID 164892875) is 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene.
What is the SMILES notation for 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene?
The canonical SMILES for 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene is CC(C)Cc1cc(Br)c(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene?
The InChIKey is YALDQODDAHNKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2O/c1-12(2)8-14-9-15(18)17(16(19)10-14)20-11-13-6-4-3-5-7-13/h3-7,9-10,12H,8,11H2,1-2H3.
What are the key properties of 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene?
1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene has a molecular weight of 398.14 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(2-methylpropyl)-2-phenylmethoxybenzene is sourced from PubChem (CID 164892875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).