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

C13H20N2O4 — CID 71362664

IUPAC(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESCCN(CC)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4/c1-3-14(4-2)12(9-16)13(17)10-5-7-11(8-6-10)15(18)19/h5-8,12-13,16-17H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDKPBTCVTLFACTN-STQMWFEESA-N
MW268.31 g/mol
LogP1.33
Rot. Bonds7

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

(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 71362664) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID71362664
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol
SMILESCCN(CC)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N2O4/c1-3-14(4-2)12(9-16)13(17)10-5-7-11(8-6-10)15(18)19/h5-8,12-13,16-17H,3-4,9H2,1-2H3/t12-,13-/m0/s1
InChIKeyDKPBTCVTLFACTN-STQMWFEESA-N
XLogP1.33
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.33
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-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-trimethylazanium
CID 15564385
(1S,2S)-2-(dimethylamino)-3-[(2-methylpropan-2-yl)oxy]-1-(4-nitrophenyl)propan-1-ol
CID 11277878
(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
2-amino-1-(4-nitrophenyl)propane-1,3-diol;nitric acid
CID 165362766
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol (CID 71362664) is (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol is CCN(CC)[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is DKPBTCVTLFACTN-STQMWFEESA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-14(4-2)12(9-16)13(17)10-5-7-11(8-6-10)15(18)19/h5-8,12-13,16-17H,3-4,9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol?
(1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 268.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(diethylamino)-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 71362664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).