2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline

C31H36BrN — CID 159467395

IUPAC2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline
SMILESCc1ccc(C)c(Br)c1.Cc1cccc(Cc2cc(C)ccc2C)c1.Cc1cccc(N)c1
InChIInChI=1S/C16H18.C8H9Br.C7H9N/c1-12-5-4-6-15(9-12)11-16-10-13(2)7-8-14(16)3;1-6-3-4-7(2)8(9)5-6;1-6-3-2-4-7(8)5-6/h4-10H,11H2,1-3H3;3-5H,1-2H3;2-5H,8H2,1H3
InChIKeyLVJBISLGVHWPRB-UHFFFAOYSA-N
MW502.54 g/mol
LogP8.85
Rot. Bonds2

About 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline

2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline (PubChem CID 159467395) has the molecular formula C31H36BrN and a molecular weight of 502.54 g/mol. Its IUPAC name is 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline.

Molecular Properties

Compound Name2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline
PubChem CID159467395
Molecular FormulaC31H36BrN
Molecular Weight502.54 g/mol
Exact Mass501.20
IUPAC Name2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline
SMILESCc1ccc(C)c(Br)c1.Cc1cccc(Cc2cc(C)ccc2C)c1.Cc1cccc(N)c1
InChIInChI=1S/C16H18.C8H9Br.C7H9N/c1-12-5-4-6-15(9-12)11-16-10-13(2)7-8-14(16)3;1-6-3-4-7(2)8(9)5-6;1-6-3-2-4-7(8)5-6/h4-10H,11H2,1-3H3;3-5H,1-2H3;2-5H,8H2,1H3
InChIKeyLVJBISLGVHWPRB-UHFFFAOYSA-N
XLogP8.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 58.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methyl]aniline
CID 116925822
3-methylaniline
CID 7934
3-methylaniline chloride
CID 23334103
2-bromo-1,4-dimethylbenzene;ethane
CID 142028009
2-chloro-5-[(2,5-dimethylphenyl)methyl]aniline
CID 39349080
2-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
1,2-dimethyl-4-[(3-methylphenyl)methyl]benzene
CID 20706895
1-(3-bromo-4-methylphenyl)-2-(3-methylphenyl)ethanol
CID 81488822
1-(3-aminophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 116548661
ethane;ethene;3-methylaniline
CID 145478894
aniline;3-methylaniline
CID 70490422
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline?
The IUPAC name of 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline (CID 159467395) is 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline.
What is the SMILES notation for 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline?
The canonical SMILES for 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline is Cc1ccc(C)c(Br)c1.Cc1cccc(Cc2cc(C)ccc2C)c1.Cc1cccc(N)c1.
What is the InChIKey of 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline?
The InChIKey is LVJBISLGVHWPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C8H9Br.C7H9N/c1-12-5-4-6-15(9-12)11-16-10-13(2)7-8-14(16)3;1-6-3-4-7(2)8(9)5-6;1-6-3-2-4-7(8)5-6/h4-10H,11H2,1-3H3;3-5H,1-2H3;2-5H,8H2,1H3.
What are the key properties of 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline?
2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline has a molecular weight of 502.54 g/mol, XLogP of 8.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-dimethylbenzene;1,4-dimethyl-2-[(3-methylphenyl)methyl]benzene;3-methylaniline is sourced from PubChem (CID 159467395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).