2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol

C13H20N2O4 — CID 106309658

IUPAC2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
SMILESCc1c(CNCCCOCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-11-12(4-2-5-13(11)15(17)18)10-14-6-3-8-19-9-7-16/h2,4-5,14,16H,3,6-10H2,1H3
InChIKeyPUEVPXHXARQUBM-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.39
Rot. Bonds9

About 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol

2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol (PubChem CID 106309658) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
PubChem CID106309658
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
SMILESCc1c(CNCCCOCCO)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O4/c1-11-12(4-2-5-13(11)15(17)18)10-14-6-3-8-19-9-7-16/h2,4-5,14,16H,3,6-10H2,1H3
InChIKeyPUEVPXHXARQUBM-UHFFFAOYSA-N
XLogP1.39
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.39
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-nitroanilino)propoxy]ethanol
CID 106306790
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
N'-hydroxy-4-[(2-methyl-3-nitrophenyl)methylamino]butanimidamide
CID 103110735
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
3-(2-methylpropoxy)-N-[(2-nitrophenyl)methyl]propan-1-amine
CID 28681887
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol (CID 106309658) is 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol is Cc1c(CNCCCOCCO)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol?
The InChIKey is PUEVPXHXARQUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-11-12(4-2-5-13(11)15(17)18)10-14-6-3-8-19-9-7-16/h2,4-5,14,16H,3,6-10H2,1H3.
What are the key properties of 2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol?
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol has a molecular weight of 268.31 g/mol, XLogP of 1.39, 9 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-nitrophenyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 106309658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).