N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline

C22H27N3 — CID 101460836

IUPACN,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
SMILESC#Cc1ccc(/N=N/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C22H27N3/c1-4-7-17-25(18-8-5-2)22-15-13-21(14-16-22)24-23-20-11-9-19(6-3)10-12-20/h3,9-16H,4-5,7-8,17-18H2,1-2H3/b24-23+
InChIKeyMICIBLLERPJURY-WCWDXBQESA-N
MW333.48 g/mol
LogP6.49
Rot. Bonds9

About N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline

N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline (PubChem CID 101460836) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
PubChem CID101460836
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC NameN,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline
SMILESC#Cc1ccc(/N=N/c2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C22H27N3/c1-4-7-17-25(18-8-5-2)22-15-13-21(14-16-22)24-23-20-11-9-19(6-3)10-12-20/h3,9-16H,4-5,7-8,17-18H2,1-2H3/b24-23+
InChIKeyMICIBLLERPJURY-WCWDXBQESA-N
XLogP6.49
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 56.49
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
4-[(4-bromophenyl)diazenyl]-N-butyl-N-hexylaniline
CID 169054222
N-butyl-4-[[4-[4-[[4-(dibutylamino)phenyl]diazenyl]phenyl]phenyl]diazenyl]-N-methylaniline
CID 89273655
N-butyl-N-hexyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]diazenyl]aniline
CID 169054225
4-[[4-(dibutylamino)phenyl]diazenyl]benzenesulfinic acid
CID 89267555
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
4-ethynyl-N,N-bis(2-methoxyethyl)aniline
CID 102209421
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
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
N,N-dibutyl-4-phosphanylaniline
CID 175417850

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline (CID 101460836) is N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline is C#Cc1ccc(/N=N/c2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline?
The InChIKey is MICIBLLERPJURY-WCWDXBQESA-N. The full InChI is InChI=1S/C22H27N3/c1-4-7-17-25(18-8-5-2)22-15-13-21(14-16-22)24-23-20-11-9-19(6-3)10-12-20/h3,9-16H,4-5,7-8,17-18H2,1-2H3/b24-23+.
What are the key properties of N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline?
N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline has a molecular weight of 333.48 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(4-ethynylphenyl)diazenyl]aniline is sourced from PubChem (CID 101460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).