3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol

C11H16N2O5 — CID 82849676

IUPAC3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
SMILESCNCc1cc([N+](=O)[O-])ccc1OCC(O)CO
InChIInChI=1S/C11H16N2O5/c1-12-5-8-4-9(13(16)17)2-3-11(8)18-7-10(15)6-14/h2-4,10,12,14-15H,5-7H2,1H3
InChIKeyHRSYLPVDHBAZNQ-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.05
Rot. Bonds7

About 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol

3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol (PubChem CID 82849676) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
PubChem CID82849676
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
SMILESCNCc1cc([N+](=O)[O-])ccc1OCC(O)CO
InChIInChI=1S/C11H16N2O5/c1-12-5-8-4-9(13(16)17)2-3-11(8)18-7-10(15)6-14/h2-4,10,12,14-15H,5-7H2,1H3
InChIKeyHRSYLPVDHBAZNQ-UHFFFAOYSA-N
XLogP0.05
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-nitro-2-[(propan-2-ylamino)methyl]phenoxy]butan-2-ol
CID 60889202
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
1-[2-(hydroxymethyl)-4-nitrophenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991054
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
3-[(2-ethoxy-5-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 111448495
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
N-[[2-(2,2-difluoroethoxy)-5-nitrophenyl]methyl]propan-2-amine
CID 54939521
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
N-[[2-(2-ethylbutoxy)-5-nitrophenyl]methyl]propan-1-amine
CID 82925925
N-[[2-(4-methylpentoxy)-5-nitrophenyl]methyl]ethanamine
CID 83152213

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol?
The IUPAC name of 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol (CID 82849676) is 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol?
The canonical SMILES for 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol is CNCc1cc([N+](=O)[O-])ccc1OCC(O)CO.
What is the InChIKey of 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol?
The InChIKey is HRSYLPVDHBAZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-12-5-8-4-9(13(16)17)2-3-11(8)18-7-10(15)6-14/h2-4,10,12,14-15H,5-7H2,1H3.
What are the key properties of 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol?
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol has a molecular weight of 256.26 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol is sourced from PubChem (CID 82849676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).