2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol

C12H18N2O4 — CID 65315335

IUPAC2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
SMILESCCC(NC(CO)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-2-12(13-10(7-15)8-16)9-4-3-5-11(6-9)14(17)18/h3-6,10,12-13,15-16H,2,7-8H2,1H3
InChIKeyKTGOJUGZELPROI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.99
Rot. Bonds7

About 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol

2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol (PubChem CID 65315335) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
PubChem CID65315335
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
SMILESCCC(NC(CO)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O4/c1-2-12(13-10(7-15)8-16)9-4-3-5-11(6-9)14(17)18/h3-6,10,12-13,15-16H,2,7-8H2,1H3
InChIKeyKTGOJUGZELPROI-UHFFFAOYSA-N
XLogP0.99
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-(3-nitrophenyl)propylamino]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

4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
(2S)-2-[1-(3-nitrophenyl)ethylamino]butan-1-ol
CID 104980376
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 103935771
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The IUPAC name of 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol (CID 65315335) is 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol.
What is the SMILES notation for 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The canonical SMILES for 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol is CCC(NC(CO)CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The InChIKey is KTGOJUGZELPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-12(13-10(7-15)8-16)9-4-3-5-11(6-9)14(17)18/h3-6,10,12-13,15-16H,2,7-8H2,1H3.
What are the key properties of 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol has a molecular weight of 254.29 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol is sourced from PubChem (CID 65315335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).