methyl 3-amino-3-propyliminopropanoate;hydrochloride

C7H15ClN2O2 — CID 88616028

IUPACmethyl 3-amino-3-propyliminopropanoate;hydrochloride
SMILESCCC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C7H14N2O2.ClH/c1-3-4-9-6(8)5-7(10)11-2;/h3-5H2,1-2H3,(H2,8,9);1H
InChIKeyRCPHJHKOUUATGM-UHFFFAOYSA-N
MW194.66 g/mol
LogP0.74
Rot. Bonds4

About methyl 3-amino-3-propyliminopropanoate;hydrochloride

methyl 3-amino-3-propyliminopropanoate;hydrochloride (PubChem CID 88616028) has the molecular formula C7H15ClN2O2 and a molecular weight of 194.66 g/mol. Its IUPAC name is methyl 3-amino-3-propyliminopropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-propyliminopropanoate;hydrochloride
PubChem CID88616028
Molecular FormulaC7H15ClN2O2
Molecular Weight194.66 g/mol
Exact Mass194.08
IUPAC Namemethyl 3-amino-3-propyliminopropanoate;hydrochloride
SMILESCCC/N=C(\N)CC(=O)OC.Cl
InChIInChI=1S/C7H14N2O2.ClH/c1-3-4-9-6(8)5-7(10)11-2;/h3-5H2,1-2H3,(H2,8,9);1H
InChIKeyRCPHJHKOUUATGM-UHFFFAOYSA-N
XLogP0.74
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-propyliminopropanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-propyliminopropanoate;hydrochloride (CID 88616028) is methyl 3-amino-3-propyliminopropanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-propyliminopropanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-propyliminopropanoate;hydrochloride is CCC/N=C(\N)CC(=O)OC.Cl.
What is the InChIKey of methyl 3-amino-3-propyliminopropanoate;hydrochloride?
The InChIKey is RCPHJHKOUUATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.ClH/c1-3-4-9-6(8)5-7(10)11-2;/h3-5H2,1-2H3,(H2,8,9);1H.
What are the key properties of methyl 3-amino-3-propyliminopropanoate;hydrochloride?
methyl 3-amino-3-propyliminopropanoate;hydrochloride has a molecular weight of 194.66 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-propyliminopropanoate;hydrochloride is sourced from PubChem (CID 88616028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).