2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol

C12H18N2O4 — CID 106306790

IUPAC2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
SMILESCc1c(NCCCOCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-10-11(4-2-5-12(10)14(16)17)13-6-3-8-18-9-7-15/h2,4-5,13,15H,3,6-9H2,1H3
InChIKeyLYXCYJLITXEHQI-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.71
Rot. Bonds8

About 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol

2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol (PubChem CID 106306790) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol.

Molecular Properties

Compound Name2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
PubChem CID106306790
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
SMILESCc1c(NCCCOCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4/c1-10-11(4-2-5-12(10)14(16)17)13-6-3-8-18-9-7-15/h2,4-5,13,15H,3,6-9H2,1H3
InChIKeyLYXCYJLITXEHQI-UHFFFAOYSA-N
XLogP1.71
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
2-methyl-3-nitro-N-octylaniline
CID 43719582
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
1-[2-(2-hydroxyethoxy)ethyl]-3-(2-methyl-3-nitrophenyl)-1-propan-2-ylurea
CID 126797941
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224
N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol?
The IUPAC name of 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol (CID 106306790) is 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol.
What is the SMILES notation for 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol?
The canonical SMILES for 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol is Cc1c(NCCCOCCO)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol?
The InChIKey is LYXCYJLITXEHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-10-11(4-2-5-12(10)14(16)17)13-6-3-8-18-9-7-15/h2,4-5,13,15H,3,6-9H2,1H3.
What are the key properties of 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol?
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol has a molecular weight of 254.29 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol is sourced from PubChem (CID 106306790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).