N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol

C19H27ClN4O3 — CID 142260442

IUPACN-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol
SMILESCC.CO.Cc1ccc(NCC/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H17ClN4O2.C2H6.CH4O/c1-11-3-5-14(12(2)9-11)18-7-8-19-20-15-6-4-13(17)10-16(15)21(22)23;2*1-2/h3-6,9-10,18H,7-8H2,1-2H3;1-2H3;2H,1H3/b20-19+;;
InChIKeyPDCHYAURYMRHTN-LLIZZRELSA-N
MW394.90 g/mol
LogP5.70
Rot. Bonds6

About N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol

N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol (PubChem CID 142260442) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol.

Molecular Properties

Compound NameN-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol
PubChem CID142260442
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC NameN-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol
SMILESCC.CO.Cc1ccc(NCC/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H17ClN4O2.C2H6.CH4O/c1-11-3-5-14(12(2)9-11)18-7-8-19-20-15-6-4-13(17)10-16(15)21(22)23;2*1-2/h3-6,9-10,18H,7-8H2,1-2H3;1-2H3;2H,1H3/b20-19+;;
InChIKeyPDCHYAURYMRHTN-LLIZZRELSA-N
XLogP5.70
TPSA100.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.70
H-Bond Donors ≤ 52
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

N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-2-nitroaniline
CID 43217989
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
2-(4-methyl-2-nitroanilino)ethanol
CID 158468910
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-(4-chloro-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26507122
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
4-chloro-N-(3-methylsulfinylpropyl)-2-nitroaniline;ethane
CID 144946226

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol?
The IUPAC name of N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol (CID 142260442) is N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol.
What is the SMILES notation for N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol?
The canonical SMILES for N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol is CC.CO.Cc1ccc(NCC/N=N/c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol?
The InChIKey is PDCHYAURYMRHTN-LLIZZRELSA-N. The full InChI is InChI=1S/C16H17ClN4O2.C2H6.CH4O/c1-11-3-5-14(12(2)9-11)18-7-8-19-20-15-6-4-13(17)10-16(15)21(22)23;2*1-2/h3-6,9-10,18H,7-8H2,1-2H3;1-2H3;2H,1H3/b20-19+;;.
What are the key properties of N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol?
N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol has a molecular weight of 394.90 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol is sourced from PubChem (CID 142260442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).