N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine

C12H18N2O4 — CID 83013249

IUPACN-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
SMILESCNCCOc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C12H18N2O4/c1-9(2)18-12-8-10(17-7-6-13-3)4-5-11(12)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyAYQBXTNMIUTRGC-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.98
Rot. Bonds7

About N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine

N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine (PubChem CID 83013249) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
PubChem CID83013249
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC NameN-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
SMILESCNCCOc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C12H18N2O4/c1-9(2)18-12-8-10(17-7-6-13-3)4-5-11(12)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyAYQBXTNMIUTRGC-UHFFFAOYSA-N
XLogP1.98
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680
N-[2-(4-nitro-3-propoxyphenoxy)ethyl]propan-1-amine
CID 63677945
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
3-(4-nitro-3-propan-2-yloxyphenoxy)phenol
CID 83003295
N-methyl-3-(4-nitro-3-propan-2-yloxyphenyl)pentan-2-amine
CID 83013252
2-(methoxymethyl)-5-(4-nitro-3-propan-2-yloxyphenoxy)pyridine
CID 66885726
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine?
The IUPAC name of N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine (CID 83013249) is N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine.
What is the SMILES notation for N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine?
The canonical SMILES for N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine is CNCCOc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine?
The InChIKey is AYQBXTNMIUTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-9(2)18-12-8-10(17-7-6-13-3)4-5-11(12)14(15)16/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine?
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine has a molecular weight of 254.29 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine is sourced from PubChem (CID 83013249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).