2-(4-methyl-2-nitroanilino)ethanol

C18H24N4O6 — CID 158468910

IUPAC2-(4-methyl-2-nitroanilino)ethanol
SMILESCc1ccc(NCCO)c([N+](=O)[O-])c1.Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/2C9H12N2O3/c2*1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2*2-3,6,10,12H,4-5H2,1H3
InChIKeyHGCHPMHORUMAIK-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.61
Rot. Bonds8

About 2-(4-methyl-2-nitroanilino)ethanol

2-(4-methyl-2-nitroanilino)ethanol (PubChem CID 158468910) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(4-methyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(4-methyl-2-nitroanilino)ethanol
PubChem CID158468910
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-(4-methyl-2-nitroanilino)ethanol
SMILESCc1ccc(NCCO)c([N+](=O)[O-])c1.Cc1ccc(NCCO)c([N+](=O)[O-])c1
InChIInChI=1S/2C9H12N2O3/c2*1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2*2-3,6,10,12H,4-5H2,1H3
InChIKeyHGCHPMHORUMAIK-UHFFFAOYSA-N
XLogP2.61
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 81411428
4-methyl-N-(2-methylsulfanylethyl)-2-nitroaniline
CID 63965009
2-methyl-3-(4-methyl-2-nitroanilino)propan-1-ol
CID 65036562
4-methyl-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 54935176
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N-(2-ethylsulfonylethyl)-4-methyl-2-nitroaniline
CID 103846631
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
2-methyl-2-(4-methyl-2-nitroanilino)propane-1,3-diol
CID 113336507
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
N-(2-bromoprop-2-enyl)-4-methyl-2-nitroaniline
CID 115671735

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitroanilino)ethanol?
The IUPAC name of 2-(4-methyl-2-nitroanilino)ethanol (CID 158468910) is 2-(4-methyl-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(4-methyl-2-nitroanilino)ethanol?
The canonical SMILES for 2-(4-methyl-2-nitroanilino)ethanol is Cc1ccc(NCCO)c([N+](=O)[O-])c1.Cc1ccc(NCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitroanilino)ethanol?
The InChIKey is HGCHPMHORUMAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H12N2O3/c2*1-7-2-3-8(10-4-5-12)9(6-7)11(13)14/h2*2-3,6,10,12H,4-5H2,1H3.
What are the key properties of 2-(4-methyl-2-nitroanilino)ethanol?
2-(4-methyl-2-nitroanilino)ethanol has a molecular weight of 392.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitroanilino)ethanol is sourced from PubChem (CID 158468910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).