2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol

C12H18N2O5 — CID 107850371

IUPAC2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
SMILESCC(NC(CO)(CO)CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5/c1-9(13-12(6-15,7-16)8-17)10-2-4-11(5-3-10)14(18)19/h2-5,9,13,15-17H,6-8H2,1H3
InChIKeyZWYOZTWKDZDTLD-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.04
Rot. Bonds7

About 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol

2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol (PubChem CID 107850371) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
PubChem CID107850371
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol
SMILESCC(NC(CO)(CO)CO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O5/c1-9(13-12(6-15,7-16)8-17)10-2-4-11(5-3-10)14(18)19/h2-5,9,13,15-17H,6-8H2,1H3
InChIKeyZWYOZTWKDZDTLD-UHFFFAOYSA-N
XLogP-0.04
TPSA115.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
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 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-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

2-methyl-2-[1-(4-nitrophenyl)ethylamino]propanamide
CID 61219970
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
3,3-dimethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 113260560
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
2-hydroxy-3-[1-(4-nitrophenyl)ethylamino]propanamide
CID 114153568
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
2-bromo-N-[1-(4-nitrophenyl)ethyl]prop-2-en-1-amine
CID 115717297
(2S)-2-(methylamino)-2-(4-nitrophenyl)ethanol
CID 55276773
(2R)-N-tert-butyl-2-(4-nitrophenyl)propanamide
CID 966380
2-ethyl-N-[1-(4-nitrophenyl)ethyl]butan-1-amine
CID 115718046
(2S,4R)-4-methyl-5-[[(1R)-1-(4-nitrophenyl)ethyl]amino]pentan-2-ol
CID 129378741

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol (CID 107850371) is 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol is CC(NC(CO)(CO)CO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol?
The InChIKey is ZWYOZTWKDZDTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-9(13-12(6-15,7-16)8-17)10-2-4-11(5-3-10)14(18)19/h2-5,9,13,15-17H,6-8H2,1H3.
What are the key properties of 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol?
2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol has a molecular weight of 270.29 g/mol, XLogP of -0.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[1-(4-nitrophenyl)ethylamino]propane-1,3-diol is sourced from PubChem (CID 107850371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).