1-(2-bromophenyl)-4-butyl-2-methylbenzene

C17H19Br — CID 135071413

IUPAC1-(2-bromophenyl)-4-butyl-2-methylbenzene
SMILESCCCCc1ccc(-c2ccccc2Br)c(C)c1
InChIInChI=1S/C17H19Br/c1-3-4-7-14-10-11-15(13(2)12-14)16-8-5-6-9-17(16)18/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyXHGWFSWECIUYSX-UHFFFAOYSA-N
MW303.24 g/mol
LogP5.77
Rot. Bonds4

About 1-(2-bromophenyl)-4-butyl-2-methylbenzene

1-(2-bromophenyl)-4-butyl-2-methylbenzene (PubChem CID 135071413) has the molecular formula C17H19Br and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-butyl-2-methylbenzene.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-butyl-2-methylbenzene
PubChem CID135071413
Molecular FormulaC17H19Br
Molecular Weight303.24 g/mol
Exact Mass302.07
IUPAC Name1-(2-bromophenyl)-4-butyl-2-methylbenzene
SMILESCCCCc1ccc(-c2ccccc2Br)c(C)c1
InChIInChI=1S/C17H19Br/c1-3-4-7-14-10-11-15(13(2)12-14)16-8-5-6-9-17(16)18/h5-6,8-12H,3-4,7H2,1-2H3
InChIKeyXHGWFSWECIUYSX-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.24
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2,2'-Dibromobiphenyl
CID 83060
2-Bromobiphenyl
CID 16329
2,6-Dibromobiphenyl
CID 181210
9-Bromoanthracene
CID 74062
2,4'-Dibromobiphenyl
CID 154303
7-Bromobenz(a)anthracene
CID 72849
4'-Bromo-3-methylbiphenyl
CID 42058
1-Bromo-2-(bromomethyl)naphthalene
CID 37828
2-Bromo-m-xylene
CID 68471
2,3'-Dibromobiphenyl
CID 154302
1-Bromo-2-methylnaphthalene
CID 75754
3-Bromo-1,2,4,5-tetramethylbenzene
CID 74240

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-4-butyl-2-methylbenzene?
The IUPAC name of 1-(2-bromophenyl)-4-butyl-2-methylbenzene (CID 135071413) is 1-(2-bromophenyl)-4-butyl-2-methylbenzene.
What is the SMILES notation for 1-(2-bromophenyl)-4-butyl-2-methylbenzene?
The canonical SMILES for 1-(2-bromophenyl)-4-butyl-2-methylbenzene is CCCCc1ccc(-c2ccccc2Br)c(C)c1.
What is the InChIKey of 1-(2-bromophenyl)-4-butyl-2-methylbenzene?
The InChIKey is XHGWFSWECIUYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br/c1-3-4-7-14-10-11-15(13(2)12-14)16-8-5-6-9-17(16)18/h5-6,8-12H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-4-butyl-2-methylbenzene?
1-(2-bromophenyl)-4-butyl-2-methylbenzene has a molecular weight of 303.24 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-butyl-2-methylbenzene is sourced from PubChem (CID 135071413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).