2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol

C10H14N2O5 — CID 116987737

IUPAC2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
SMILESCOc1cc(C(O)CN)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H14N2O5/c1-16-9-4-6(8(13)5-11)3-7(12(14)15)10(9)17-2/h3-4,8,13H,5,11H2,1-2H3
InChIKeyQAXPBKSPJYXGSJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.60
Rot. Bonds5

About 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol

2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol (PubChem CID 116987737) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
PubChem CID116987737
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
SMILESCOc1cc(C(O)CN)cc([N+](=O)[O-])c1OC
InChIInChI=1S/C10H14N2O5/c1-16-9-4-6(8(13)5-11)3-7(12(14)15)10(9)17-2/h3-4,8,13H,5,11H2,1-2H3
InChIKeyQAXPBKSPJYXGSJ-UHFFFAOYSA-N
XLogP0.60
TPSA107.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-(dimethoxymethyl)-1,2-dimethoxy-3-nitrobenzene
CID 118565953
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
(3,4-dimethoxy-5-nitrophenyl)-pyridin-2-ylmethanol
CID 21459111
2-(3,4-dimethoxy-5-nitrophenyl)-N-methylbutan-1-amine
CID 116987756
1H-benzimidazol-2-yl-(3,4-dimethoxy-5-nitrophenyl)methanol
CID 21459115
4-(4-aminobutan-2-yl)-2-methoxy-6-nitrophenol
CID 116987611
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
[[4-(2-ethoxy-2-oxoethoxy)-3-methoxy-5-nitrophenyl]-hydroxymethyl]-hydroxy-oxophosphanium
CID 154463585
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
4-[(1R)-1-amino-3-fluoropropyl]-2-methoxy-6-nitrophenol;hydrochloride
CID 171208094
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol?
The IUPAC name of 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol (CID 116987737) is 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol.
What is the SMILES notation for 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol?
The canonical SMILES for 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol is COc1cc(C(O)CN)cc([N+](=O)[O-])c1OC.
What is the InChIKey of 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol?
The InChIKey is QAXPBKSPJYXGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-16-9-4-6(8(13)5-11)3-7(12(14)15)10(9)17-2/h3-4,8,13H,5,11H2,1-2H3.
What are the key properties of 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol?
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol has a molecular weight of 242.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol is sourced from PubChem (CID 116987737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).