N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine

C14H22N2O4 — CID 115942201

IUPACN-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCOC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-8-7-19-13-6-5-12(16(17)18)9-11(13)10-15-4/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyVPFZEPMOTLUXCI-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.51
Rot. Bonds7

About N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine

N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine (PubChem CID 115942201) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
PubChem CID115942201
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCCOC(C)(C)C
InChIInChI=1S/C14H22N2O4/c1-14(2,3)20-8-7-19-13-6-5-12(16(17)18)9-11(13)10-15-4/h5-6,9,15H,7-8,10H2,1-4H3
InChIKeyVPFZEPMOTLUXCI-UHFFFAOYSA-N
XLogP2.51
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.51
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

1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
N-[[2-(2-ethoxyethoxy)-5-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056250
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
N-methyl-1-[5-nitro-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493931
2-methyl-N-[(5-nitro-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
CID 104805010
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]methyl]ethanamine
CID 103032712
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine?
The IUPAC name of N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine (CID 115942201) is N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine is CNCc1cc([N+](=O)[O-])ccc1OCCOC(C)(C)C.
What is the InChIKey of N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine?
The InChIKey is VPFZEPMOTLUXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)20-8-7-19-13-6-5-12(16(17)18)9-11(13)10-15-4/h5-6,9,15H,7-8,10H2,1-4H3.
What are the key properties of N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine?
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine has a molecular weight of 282.34 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine is sourced from PubChem (CID 115942201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).