4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline

C22H30BrN3 — CID 169054222

IUPAC4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
SMILESCCCCCCN(CCCC)c1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H30BrN3/c1-3-5-7-8-18-26(17-6-4-2)22-15-13-21(14-16-22)25-24-20-11-9-19(23)10-12-20/h9-16H,3-8,17-18H2,1-2H3/b25-24+
InChIKeyCBWVTMDTYBORQL-OCOZRVBESA-N
MW416.41 g/mol
LogP8.05
Rot. Bonds11

About 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline

4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline (PubChem CID 169054222) has the molecular formula C22H30BrN3 and a molecular weight of 416.41 g/mol. Its IUPAC name is 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline.

Molecular Properties

Compound Name4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
PubChem CID169054222
Molecular FormulaC22H30BrN3
Molecular Weight416.41 g/mol
Exact Mass415.16
IUPAC Name4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
SMILESCCCCCCN(CCCC)c1ccc(/N=N/c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H30BrN3/c1-3-5-7-8-18-26(17-6-4-2)22-15-13-21(14-16-22)25-24-20-11-9-19(23)10-12-20/h9-16H,3-8,17-18H2,1-2H3/b25-24+
InChIKeyCBWVTMDTYBORQL-OCOZRVBESA-N
XLogP8.05
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
CID 169054225
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
CID 101460836
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
4-bromo-N,N-dipropylaniline
CID 10445113
4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dihexylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipentylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-diethylaniline;4-[[4-[4-[[4-(dipropylamino)phenyl]diazenyl]phenyl]sulfonylphenyl]diazenyl]-N,N-dimethylaniline
CID 160810467
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
CID 89267555
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N,N-diheptyl-4-methylaniline
CID 20558578
N,4-dibutyl-N-octylaniline
CID 175203597
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-fluoro-N,N-dioctylaniline
CID 91747748

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline?
The IUPAC name of 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline (CID 169054222) is 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline.
What is the SMILES notation for 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline?
The canonical SMILES for 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline is CCCCCCN(CCCC)c1ccc(/N=N/c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline?
The InChIKey is CBWVTMDTYBORQL-OCOZRVBESA-N. The full InChI is InChI=1S/C22H30BrN3/c1-3-5-7-8-18-26(17-6-4-2)22-15-13-21(14-16-22)25-24-20-11-9-19(23)10-12-20/h9-16H,3-8,17-18H2,1-2H3/b25-24+.
What are the key properties of 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline?
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline has a molecular weight of 416.41 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline is sourced from PubChem (CID 169054222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).