3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate

C23H22BrNO2 — CID 89403920

IUPAC3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate
SMILESCc1cccc(N(c2ccc(Br)cc2)c2ccc(CCCOC=O)cc2)c1
InChIInChI=1S/C23H22BrNO2/c1-18-4-2-6-23(16-18)25(22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)5-3-15-27-17-26/h2,4,6-14,16-17H,3,5,15H2,1H3
InChIKeyAXMZIJLQFIUCSU-UHFFFAOYSA-N
MW424.34 g/mol
LogP6.33
Rot. Bonds8

About 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate

3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate (PubChem CID 89403920) has the molecular formula C23H22BrNO2 and a molecular weight of 424.34 g/mol. Its IUPAC name is 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate.

Molecular Properties

Compound Name3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate
PubChem CID89403920
Molecular FormulaC23H22BrNO2
Molecular Weight424.34 g/mol
Exact Mass423.08
IUPAC Name3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate
SMILESCc1cccc(N(c2ccc(Br)cc2)c2ccc(CCCOC=O)cc2)c1
InChIInChI=1S/C23H22BrNO2/c1-18-4-2-6-23(16-18)25(22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)5-3-15-27-17-26/h2,4,6-14,16-17H,3,5,15H2,1H3
InChIKeyAXMZIJLQFIUCSU-UHFFFAOYSA-N
XLogP6.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413
2-[4-(N-(3-methylphenyl)anilino)phenyl]ethanol
CID 70214853
N-[4-(2-iodoethyl)phenyl]-3-methyl-N-phenylaniline;N-[4-(6-iodohexyl)phenyl]-3-methyl-N-phenylaniline;methane
CID 160997290
1-bromo-4-[9-(3-methylphenyl)nonyl]benzene
CID 123837284
N-(4-bromophenyl)-N-[4-[4-(N-(4-bromophenyl)-4-butylanilino)phenyl]phenyl]-4-methylaniline
CID 58210318
N-[4-[2-[4-[2-[4-(4-ethyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-ethylphenyl)-3-methylaniline
CID 73195825
N-(4-bromophenyl)-N-[4-[4-(N-(3,5-difluorophenyl)-3-methylanilino)phenyl]phenyl]-3,5-difluoroaniline
CID 70213079
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
3-methyl-N-[4-[2-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]-N-(3-methylphenyl)aniline
CID 59938925
3-(4-aminophenyl)propyl formate
CID 87851882
3-[(4-bromophenyl)methyl]-1-ethyl-1-(3-methylphenyl)urea
CID 108899566

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate?
The IUPAC name of 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate (CID 89403920) is 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate.
What is the SMILES notation for 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate?
The canonical SMILES for 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate is Cc1cccc(N(c2ccc(Br)cc2)c2ccc(CCCOC=O)cc2)c1.
What is the InChIKey of 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate?
The InChIKey is AXMZIJLQFIUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO2/c1-18-4-2-6-23(16-18)25(22-13-9-20(24)10-14-22)21-11-7-19(8-12-21)5-3-15-27-17-26/h2,4,6-14,16-17H,3,5,15H2,1H3.
What are the key properties of 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate?
3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate has a molecular weight of 424.34 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-bromo-N-(3-methylphenyl)anilino)phenyl]propyl formate is sourced from PubChem (CID 89403920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).