bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium

C13H21N2O4+ — CID 54363574

IUPACbis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium
SMILESC[C@@H](c1ccccc1[N+](=O)[O-])[N+](C)(CCO)CCO
InChIInChI=1S/C13H21N2O4/c1-11(15(2,7-9-16)8-10-17)12-5-3-4-6-13(12)14(18)19/h3-6,11,16-17H,7-10H2,1-2H3/q+1/t11-/m0/s1
InChIKeyUOEYKPVQRRFCCU-NSHDSACASA-N
MW269.32 g/mol
LogP1.09
Rot. Bonds7

About bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium

bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium (PubChem CID 54363574) has the molecular formula C13H21N2O4+ and a molecular weight of 269.32 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium
PubChem CID54363574
Molecular FormulaC13H21N2O4+
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Namebis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium
SMILESC[C@@H](c1ccccc1[N+](=O)[O-])[N+](C)(CCO)CCO
InChIInChI=1S/C13H21N2O4/c1-11(15(2,7-9-16)8-10-17)12-5-3-4-6-13(12)14(18)19/h3-6,11,16-17H,7-10H2,1-2H3/q+1/t11-/m0/s1
InChIKeyUOEYKPVQRRFCCU-NSHDSACASA-N
XLogP1.09
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[1-(2-nitrophenyl)ethyl]amino]ethanol
CID 71348331
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
1-(2-nitrophenyl)propane-1,2,3-triol
CID 68901921
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
3-amino-2-(2-nitrophenyl)butanoic acid
CID 67114561
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium (CID 54363574) is bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium is C[C@@H](c1ccccc1[N+](=O)[O-])[N+](C)(CCO)CCO.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium?
The InChIKey is UOEYKPVQRRFCCU-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N2O4/c1-11(15(2,7-9-16)8-10-17)12-5-3-4-6-13(12)14(18)19/h3-6,11,16-17H,7-10H2,1-2H3/q+1/t11-/m0/s1.
What are the key properties of bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium?
bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium has a molecular weight of 269.32 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-[(1S)-1-(2-nitrophenyl)ethyl]azanium is sourced from PubChem (CID 54363574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).