1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene

C39H36BrN — CID 161391373

IUPAC1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene
SMILESBrc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C20H18.C12H9Br.C7H9N/c1-16-7-9-17(10-8-16)15-18-11-13-20(14-12-18)19-5-3-2-4-6-19;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-2-4-7(8)5-3-6/h2-14H,15H2,1H3;1-9H;2-5H,8H2,1H3
InChIKeyVTALAWHMMJLBCZ-UHFFFAOYSA-N
MW598.63 g/mol
LogP10.95
Rot. Bonds4

About 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene

1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene (PubChem CID 161391373) has the molecular formula C39H36BrN and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene
PubChem CID161391373
Molecular FormulaC39H36BrN
Molecular Weight598.63 g/mol
Exact Mass597.20
IUPAC Name1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene
SMILESBrc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C20H18.C12H9Br.C7H9N/c1-16-7-9-17(10-8-16)15-18-11-13-20(14-12-18)19-5-3-2-4-6-19;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-2-4-7(8)5-3-6/h2-14H,15H2,1H3;1-9H;2-5H,8H2,1H3
InChIKeyVTALAWHMMJLBCZ-UHFFFAOYSA-N
XLogP10.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 510.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

aniline;1-benzyl-4-methylbenzene;1,4-xylene
CID 158888282
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
ethane;ethene;1-methyl-4-[(4-phenylphenyl)methyl]benzene;propane;toluene
CID 143037410
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098
1-benzyl-4-methylbenzene;toluene
CID 144690555
1-benzyl-4-phenylbenzene;1-bromo-4-phenylbenzene;N,4-diphenyl-N-(4-phenylphenyl)aniline
CID 159014382
5-[[4-[4-(4-methylphenyl)phenyl]phenyl]methyl]benzene-1,3-diamine
CID 144764080
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
1-bromo-4-phenylbenzene;methane;4-phenylaniline;4-phenyl-N-(4-phenylphenyl)aniline
CID 157224558
3-[[3-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(3-aminophenyl)methyl]phenyl]methyl]aniline;3-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[3-[(4-aminophenyl)methyl]phenyl]methyl]aniline;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 159164219
aniline;4-benzylbenzoic acid;4-bromobenzoic acid
CID 159252430
ethane;4-(4-methylphenyl)aniline
CID 142892908

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene?
The IUPAC name of 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene (CID 161391373) is 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene is Brc1ccc(-c2ccccc2)cc1.Cc1ccc(Cc2ccc(-c3ccccc3)cc2)cc1.Cc1ccc(N)cc1.
What is the InChIKey of 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene?
The InChIKey is VTALAWHMMJLBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C12H9Br.C7H9N/c1-16-7-9-17(10-8-16)15-18-11-13-20(14-12-18)19-5-3-2-4-6-19;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-6-2-4-7(8)5-3-6/h2-14H,15H2,1H3;1-9H;2-5H,8H2,1H3.
What are the key properties of 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene?
1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene has a molecular weight of 598.63 g/mol, XLogP of 10.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-phenylbenzene;4-methylaniline;1-methyl-4-[(4-phenylphenyl)methyl]benzene is sourced from PubChem (CID 161391373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).