aminomethyl acetate;dihydrochloride

C3H9Cl2NO2 — CID 175752598

IUPACaminomethyl acetate;dihydrochloride
SMILESCC(=O)OCN.Cl.Cl
InChIInChI=1S/C3H7NO2.2ClH/c1-3(5)6-2-4;;/h2,4H2,1H3;2*1H
InChIKeyGLNQIUWSJKRASA-UHFFFAOYSA-N
MW162.02 g/mol
LogP0.31
Rot. Bonds1

About aminomethyl acetate;dihydrochloride

aminomethyl acetate;dihydrochloride (PubChem CID 175752598) has the molecular formula C3H9Cl2NO2 and a molecular weight of 162.02 g/mol. Its IUPAC name is aminomethyl acetate;dihydrochloride.

Molecular Properties

Compound Nameaminomethyl acetate;dihydrochloride
PubChem CID175752598
Molecular FormulaC3H9Cl2NO2
Molecular Weight162.02 g/mol
Exact Mass161.00
IUPAC Nameaminomethyl acetate;dihydrochloride
SMILESCC(=O)OCN.Cl.Cl
InChIInChI=1S/C3H7NO2.2ClH/c1-3(5)6-2-4;;/h2,4H2,1H3;2*1H
InChIKeyGLNQIUWSJKRASA-UHFFFAOYSA-N
XLogP0.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.02
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aminomethyl acetate;dihydrochloride?
The IUPAC name of aminomethyl acetate;dihydrochloride (CID 175752598) is aminomethyl acetate;dihydrochloride.
What is the SMILES notation for aminomethyl acetate;dihydrochloride?
The canonical SMILES for aminomethyl acetate;dihydrochloride is CC(=O)OCN.Cl.Cl.
What is the InChIKey of aminomethyl acetate;dihydrochloride?
The InChIKey is GLNQIUWSJKRASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO2.2ClH/c1-3(5)6-2-4;;/h2,4H2,1H3;2*1H.
What are the key properties of aminomethyl acetate;dihydrochloride?
aminomethyl acetate;dihydrochloride has a molecular weight of 162.02 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl acetate;dihydrochloride is sourced from PubChem (CID 175752598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).