(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol

C11H16N2O4 — CID 2063355

IUPAC(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESCN(C)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyWKFXOUSFZMOKOH-QWRGUYRKSA-N
MW240.26 g/mol
LogP0.55
Rot. Bonds5

About (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol

(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 2063355) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID2063355
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESCN(C)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeyWKFXOUSFZMOKOH-QWRGUYRKSA-N
XLogP0.55
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.55
H-Bond Donors ≤ 52
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

(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 71362664
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
1-(dimethylamino)-1-(4-nitrophenyl)butan-2-one
CID 67724931
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol (CID 2063355) is (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol is CN(C)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is WKFXOUSFZMOKOH-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-12(2)10(7-14)11(15)8-3-5-9(6-4-8)13(16)17/h3-6,10-11,14-15H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 240.26 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 2063355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).