3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline

C20H20BrN — CID 145370589

IUPAC3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline
SMILESCC1=CC=CCC1c1ccc(-c2cc(N)cc(Br)c2)cc1C
InChIInChI=1S/C20H20BrN/c1-13-5-3-4-6-19(13)20-8-7-15(9-14(20)2)16-10-17(21)12-18(22)11-16/h3-5,7-12,19H,6,22H2,1-2H3
InChIKeyXDWGVJRFXZSICT-UHFFFAOYSA-N
MW354.29 g/mol
LogP6.00
Rot. Bonds2

About 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline

3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline (PubChem CID 145370589) has the molecular formula C20H20BrN and a molecular weight of 354.29 g/mol. Its IUPAC name is 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline
PubChem CID145370589
Molecular FormulaC20H20BrN
Molecular Weight354.29 g/mol
Exact Mass353.08
IUPAC Name3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline
SMILESCC1=CC=CCC1c1ccc(-c2cc(N)cc(Br)c2)cc1C
InChIInChI=1S/C20H20BrN/c1-13-5-3-4-6-19(13)20-8-7-15(9-14(20)2)16-10-17(21)12-18(22)11-16/h3-5,7-12,19H,6,22H2,1-2H3
InChIKeyXDWGVJRFXZSICT-UHFFFAOYSA-N
XLogP6.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 56.00
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-bromo-5-(3-ethoxyphenyl)aniline
CID 170984455
bis(4-(4-amino-3-methylphenyl)-2-methylaniline);hydrate
CID 67544353
4-[4-(4-amino-3-methylphenyl)phenyl]-2-methylaniline
CID 57313034
10-bromo-1,12b-dihydrotriphenylene
CID 145063923
3-bromo-5-(4-fluoro-3-methylphenyl)phenol
CID 53221777
2-methylcyclohexa-2,4-diene-1-sulfonamide
CID 70338600
3-bromo-5-(2,6-dimethylphenyl)benzaldehyde
CID 166643066
4-(4-amino-3-methylphenyl)-2-methylaniline;formaldehyde
CID 165129640
2-methyl-4-(4-methylphenyl)aniline
CID 23005184
3-(3-amino-5-methylphenyl)benzaldehyde
CID 165490031
4-(3,4-dimethylphenyl)-1,2-dimethylbenzene;1,2,4,5-tetramethylbenzene;2,3,6,7-tetramethylnaphthalene
CID 159618631
2,6-dibromoaniline;3,5-dibromoaniline
CID 139537880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline?
The IUPAC name of 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline (CID 145370589) is 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline.
What is the SMILES notation for 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline?
The canonical SMILES for 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline is CC1=CC=CCC1c1ccc(-c2cc(N)cc(Br)c2)cc1C.
What is the InChIKey of 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline?
The InChIKey is XDWGVJRFXZSICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN/c1-13-5-3-4-6-19(13)20-8-7-15(9-14(20)2)16-10-17(21)12-18(22)11-16/h3-5,7-12,19H,6,22H2,1-2H3.
What are the key properties of 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline?
3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline has a molecular weight of 354.29 g/mol, XLogP of 6.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-methyl-4-(2-methylcyclohexa-2,4-dien-1-yl)phenyl]aniline is sourced from PubChem (CID 145370589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).