3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid

C12H16N2O5 — CID 82215952

IUPAC3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyBKAZTZAVCWVZCV-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.03
Rot. Bonds7

About 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid

3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid (PubChem CID 82215952) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
PubChem CID82215952
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5,11,15H,6-8H2,1H3,(H,16,17)
InChIKeyBKAZTZAVCWVZCV-UHFFFAOYSA-N
XLogP1.03
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.03
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

3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
CID 119912234
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
CID 78914202
3-[[cyano-(4-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84757943
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
3-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
3-[methyl-[(4-nitrophenyl)methyl]amino]-1-phenylpropan-1-ol
CID 141224806
N-[2-hydroxy-2-(4-nitrophenyl)ethyl]acetamide;N-[2-hydroxy-2-(4-nitrophenyl)ethyl]-N-methylacetamide;N-(2-hydroxy-2-phenylethyl)acetamide;N-(2-hydroxy-2-phenylethyl)-N-methylacetamide;propane;tungsten
CID 160805290
3-[methyl-[3-methyl-1-(4-nitrophenyl)butan-2-yl]amino]propanoic acid
CID 84751560

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid (CID 82215952) is 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid is CN(CCC(=O)O)CC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid?
The InChIKey is BKAZTZAVCWVZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(7-6-12(16)17)8-11(15)9-2-4-10(5-3-9)14(18)19/h2-5,11,15H,6-8H2,1H3,(H,16,17).
What are the key properties of 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid?
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid is sourced from PubChem (CID 82215952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).