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

C20H26N4O2 — CID 2818364

IUPACN,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H26N4O2/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)24(25)26/h7-14H,3-6,15-16H2,1-2H3/b22-21+
InChIKeyKNBRTHIMUIKCSH-QURGRASLSA-N
MW354.45 g/mol
LogP6.42
Rot. Bonds10

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

N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline (PubChem CID 2818364) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
PubChem CID2818364
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H26N4O2/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)24(25)26/h7-14H,3-6,15-16H2,1-2H3/b22-21+
InChIKeyKNBRTHIMUIKCSH-QURGRASLSA-N
XLogP6.42
TPSA71.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
2-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819197
N-butyl-N-ethyl-4-[2-(4-nitrophenyl)ethenyl]aniline
CID 67941461
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]acetaldehyde
CID 10913969
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
5-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]-2-methylidenepentanoic acid
CID 18927821
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trifluoroethyl)aniline
CID 71367494
N-butyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 71438380
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol
CID 19819187
N-ethyl-4-[(4-nitrophenyl)diazenyl]-N-(2-prop-2-enoxyethyl)aniline
CID 102365331
2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline (CID 2818364) is N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline is CCCCN(CCCC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline?
The InChIKey is KNBRTHIMUIKCSH-QURGRASLSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-3-5-15-23(16-6-4-2)19-11-7-17(8-12-19)21-22-18-9-13-20(14-10-18)24(25)26/h7-14H,3-6,15-16H2,1-2H3/b22-21+.
What are the key properties of N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline?
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline has a molecular weight of 354.45 g/mol, XLogP of 6.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline is sourced from PubChem (CID 2818364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).