2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol

C11H17N3O3 — CID 82041498

IUPAC2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
SMILESCN(CCO)C(CN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-8,12H2,1H3
InChIKeyISKGNBDSGCUAEK-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.52
Rot. Bonds6

About 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol

2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol (PubChem CID 82041498) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
PubChem CID82041498
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol
SMILESCN(CCO)C(CN)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-8,12H2,1H3
InChIKeyISKGNBDSGCUAEK-UHFFFAOYSA-N
XLogP0.52
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.52
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

2-[2-hydroxyethyl(methyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757552
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
2-[methyl-[(R)-(4-nitrophenyl)-(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethanol
CID 101398529
2-[methyl-[2-(4-nitrophenyl)propyl]amino]ethanol
CID 156733865
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)acetonitrile
CID 84757401
2-[ethyl(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanethioamide
CID 84749471
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol;nitrobenzene
CID 90851100
(1S,2S)-2-(dimethylamino)-1-(4-nitrophenyl)propane-1,3-diol
CID 2063355
12-(4-nitrophenyl)tridecan-1-ol
CID 173362113
2-[2-hydroxyethyl(methyl)amino]-2-(3-nitrophenyl)acetic acid
CID 84747838
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol?
The IUPAC name of 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol (CID 82041498) is 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol.
What is the SMILES notation for 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol?
The canonical SMILES for 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol is CN(CCO)C(CN)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol?
The InChIKey is ISKGNBDSGCUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-13(6-7-15)11(8-12)9-2-4-10(5-3-9)14(16)17/h2-5,11,15H,6-8,12H2,1H3.
What are the key properties of 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol?
2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol has a molecular weight of 239.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-1-(4-nitrophenyl)ethyl]-methylamino]ethanol is sourced from PubChem (CID 82041498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).