1-amino-2-(3-methyl-4-nitrophenoxy)ethanol

C9H12N2O4 — CID 69436741

IUPAC1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
SMILESCc1cc(OCC(N)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-6-4-7(15-5-9(10)12)2-3-8(6)11(13)14/h2-4,9,12H,5,10H2,1H3
InChIKeyRYODZWMBWLKUAR-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.56
Rot. Bonds4

About 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol

1-amino-2-(3-methyl-4-nitrophenoxy)ethanol (PubChem CID 69436741) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
PubChem CID69436741
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-amino-2-(3-methyl-4-nitrophenoxy)ethanol
SMILESCc1cc(OCC(N)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O4/c1-6-4-7(15-5-9(10)12)2-3-8(6)11(13)14/h2-4,9,12H,5,10H2,1H3
InChIKeyRYODZWMBWLKUAR-UHFFFAOYSA-N
XLogP0.56
TPSA98.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
4-(2,2-diethoxyethoxy)-2-methyl-1-nitrobenzene
CID 13416781
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
5-[(3-methyl-4-nitrophenoxy)methyl]pyrazin-2-amine
CID 103057914
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406901
2-(3-methyl-4-nitrophenoxy)-1-(2-methylphenyl)ethanone
CID 60973116

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol?
The IUPAC name of 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol (CID 69436741) is 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol.
What is the SMILES notation for 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol?
The canonical SMILES for 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol is Cc1cc(OCC(N)O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol?
The InChIKey is RYODZWMBWLKUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-4-7(15-5-9(10)12)2-3-8(6)11(13)14/h2-4,9,12H,5,10H2,1H3.
What are the key properties of 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol?
1-amino-2-(3-methyl-4-nitrophenoxy)ethanol has a molecular weight of 212.21 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(3-methyl-4-nitrophenoxy)ethanol is sourced from PubChem (CID 69436741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).