2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine

C12H18N2O3 — CID 43591038

IUPAC2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCCOCCNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N2O3/c1-3-17-8-7-13-9-11-5-4-6-12(10(11)2)14(15)16/h4-6,13H,3,7-9H2,1-2H3
InChIKeyIRFNTNATCHUNLZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.03
Rot. Bonds7

About 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine

2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 43591038) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID43591038
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCCOCCNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H18N2O3/c1-3-17-8-7-13-9-11-5-4-6-12(10(11)2)14(15)16/h4-6,13H,3,7-9H2,1-2H3
InChIKeyIRFNTNATCHUNLZ-UHFFFAOYSA-N
XLogP2.03
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
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
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
N-[(2,3-dimethylphenyl)methyl]-2-ethoxyethanamine
CID 60956458
2-cyclohexyloxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 63828219
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2-[2-(2-methoxyethoxy)ethoxy]-N-[(2-nitrophenyl)methyl]ethanamine
CID 104562118
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine (CID 43591038) is 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is CCOCCNCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is IRFNTNATCHUNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-17-8-7-13-9-11-5-4-6-12(10(11)2)14(15)16/h4-6,13H,3,7-9H2,1-2H3.
What are the key properties of 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine?
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine has a molecular weight of 238.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 43591038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).