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

C14H22N2O4 — CID 103935771

IUPAC2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
SMILESCCC(NC(CC)(CO)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-3-13(15-14(4-2,9-17)10-18)11-6-5-7-12(8-11)16(19)20/h5-8,13,15,17-18H,3-4,9-10H2,1-2H3
InChIKeyQUJJMKOKBAGXRQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.77
Rot. Bonds8

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

2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol (PubChem CID 103935771) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
PubChem CID103935771
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
SMILESCCC(NC(CC)(CO)CO)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H22N2O4/c1-3-13(15-14(4-2,9-17)10-18)11-6-5-7-12(8-11)16(19)20/h5-8,13,15,17-18H,3-4,9-10H2,1-2H3
InChIKeyQUJJMKOKBAGXRQ-UHFFFAOYSA-N
XLogP1.77
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.77
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'}

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Related Compounds

2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2,4,4-trimethyl-N-[1-(3-nitrophenyl)propyl]pentan-2-amine
CID 43731162
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
4-hydroxy-N-[1-(3-nitrophenyl)propyl]benzamide
CID 11392415
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol (CID 103935771) is 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol is CCC(NC(CC)(CO)CO)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
The InChIKey is QUJJMKOKBAGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-13(15-14(4-2,9-17)10-18)11-6-5-7-12(8-11)16(19)20/h5-8,13,15,17-18H,3-4,9-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol?
2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol has a molecular weight of 282.34 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol is sourced from PubChem (CID 103935771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).