2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol

C22H30N4O3 — CID 19819187

IUPAC2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol
SMILESCCCCCCN(c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(CC)CO
InChIInChI=1S/C22H30N4O3/c1-3-5-6-7-16-25(20(4-2)17-27)21-12-8-18(9-13-21)23-24-19-10-14-22(15-11-19)26(28)29/h8-15,20,27H,3-7,16-17H2,1-2H3/b24-23+
InChIKeyQAAPOPSLRQUFNT-WCWDXBQESA-N
MW398.51 g/mol
LogP6.17
Rot. Bonds12

About 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol

2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol (PubChem CID 19819187) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol.

Molecular Properties

Compound Name2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol
PubChem CID19819187
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol
SMILESCCCCCCN(c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(CC)CO
InChIInChI=1S/C22H30N4O3/c1-3-5-6-7-16-25(20(4-2)17-27)21-12-8-18(9-13-21)23-24-19-10-14-22(15-11-19)26(28)29/h8-15,20,27H,3-7,16-17H2,1-2H3/b24-23+
InChIKeyQAAPOPSLRQUFNT-WCWDXBQESA-N
XLogP6.17
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-[N-butyl-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819197
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 88568422
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
N-hexyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 90473394
N-hexyl-N-methyl-4-nitroaniline
CID 10799823
N-butyl-4-[(4-nitrophenyl)diazenyl]-N-propylbenzamide
CID 71438380
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
CID 89180615
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
N,N-diethyl-10-[4-[(4-nitrophenyl)diazenyl]phenoxy]decan-1-amine
CID 101457870

Frequently Asked Questions

What is the IUPAC name of 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol?
The IUPAC name of 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol (CID 19819187) is 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol.
What is the SMILES notation for 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol?
The canonical SMILES for 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol is CCCCCCN(c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1)C(CC)CO.
What is the InChIKey of 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol?
The InChIKey is QAAPOPSLRQUFNT-WCWDXBQESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-3-5-6-7-16-25(20(4-2)17-27)21-12-8-18(9-13-21)23-24-19-10-14-22(15-11-19)26(28)29/h8-15,20,27H,3-7,16-17H2,1-2H3/b24-23+.
What are the key properties of 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol?
2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol has a molecular weight of 398.51 g/mol, XLogP of 6.17, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-hexyl-4-[(4-nitrophenyl)diazenyl]anilino]butan-1-ol is sourced from PubChem (CID 19819187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).