2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol

C18H22N4O3 — CID 165108289

IUPAC2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
SMILESCCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-3-10-21(11-12-23)17-8-9-18(14(2)13-17)20-19-15-4-6-16(7-5-15)22(24)25/h4-9,13,23H,3,10-12H2,1-2H3/b20-19+
InChIKeyLRRBOYWTMWFNRE-FMQUCBEESA-N
MW342.40 g/mol
LogP4.53
Rot. Bonds8

About 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol

2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol (PubChem CID 165108289) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol.

Molecular Properties

Compound Name2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
PubChem CID165108289
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
SMILESCCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C18H22N4O3/c1-3-10-21(11-12-23)17-8-9-18(14(2)13-17)20-19-15-4-6-16(7-5-15)22(24)25/h4-9,13,23H,3,10-12H2,1-2H3/b20-19+
InChIKeyLRRBOYWTMWFNRE-FMQUCBEESA-N
XLogP4.53
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
N,N-dibutyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 2818364
4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N,N-dipropylaniline;2-[4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]-N-propylanilino]ethanol
CID 158902858
2-(4-methyl-3-nitro-N-propylanilino)ethanol
CID 62911117
2-[4-[[2,5-dimethoxy-4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-N-(2-nitrosoethyl)anilino]ethanol
CID 90378459
3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol
CID 165036826
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 88568422
2-[4-[(4-nitrophenyl)diazenyl]-N-prop-2-enylanilino]ethanol
CID 19702708
2-[N-butyl-4-[[2-methoxy-5-methyl-4-[(4-methyl-2-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethanol;ethane
CID 145172306

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol?
The IUPAC name of 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol (CID 165108289) is 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol.
What is the SMILES notation for 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol?
The canonical SMILES for 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol is CCCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol?
The InChIKey is LRRBOYWTMWFNRE-FMQUCBEESA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-10-21(11-12-23)17-8-9-18(14(2)13-17)20-19-15-4-6-16(7-5-15)22(24)25/h4-9,13,23H,3,10-12H2,1-2H3/b20-19+.
What are the key properties of 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol?
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol has a molecular weight of 342.40 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol is sourced from PubChem (CID 165108289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).