ethyl 3-amino-3-propyliminopropanoate;hydrochloride

C8H17ClN2O2 — CID 88616125

IUPACethyl 3-amino-3-propyliminopropanoate;hydrochloride
SMILESCCC/N=C(\N)CC(=O)OCC.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-3-5-10-7(9)6-8(11)12-4-2;/h3-6H2,1-2H3,(H2,9,10);1H
InChIKeyDBZSQSBUNQDTAK-UHFFFAOYSA-N
MW208.69 g/mol
LogP1.13
Rot. Bonds5

About ethyl 3-amino-3-propyliminopropanoate;hydrochloride

ethyl 3-amino-3-propyliminopropanoate;hydrochloride (PubChem CID 88616125) has the molecular formula C8H17ClN2O2 and a molecular weight of 208.69 g/mol. Its IUPAC name is ethyl 3-amino-3-propyliminopropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-propyliminopropanoate;hydrochloride
PubChem CID88616125
Molecular FormulaC8H17ClN2O2
Molecular Weight208.69 g/mol
Exact Mass208.10
IUPAC Nameethyl 3-amino-3-propyliminopropanoate;hydrochloride
SMILESCCC/N=C(\N)CC(=O)OCC.Cl
InChIInChI=1S/C8H16N2O2.ClH/c1-3-5-10-7(9)6-8(11)12-4-2;/h3-6H2,1-2H3,(H2,9,10);1H
InChIKeyDBZSQSBUNQDTAK-UHFFFAOYSA-N
XLogP1.13
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 51.13
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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Related Compounds

3-amino-3-propyliminopropanamide
CID 126994511
butane;diethyl propanedioate
CID 87110467
ethyl 3-(acetylhydrazinylidene)-3-aminopropanoate
CID 73177102
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
potassium;diethyl propanedioate;sulfanide
CID 159289328
ethyl (3Z)-3-amino-3-(2-methylpropanoylhydrazinylidene)propanoate
CID 14871010
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate
CID 10778684
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-propyliminopropanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-propyliminopropanoate;hydrochloride (CID 88616125) is ethyl 3-amino-3-propyliminopropanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-propyliminopropanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-propyliminopropanoate;hydrochloride is CCC/N=C(\N)CC(=O)OCC.Cl.
What is the InChIKey of ethyl 3-amino-3-propyliminopropanoate;hydrochloride?
The InChIKey is DBZSQSBUNQDTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2.ClH/c1-3-5-10-7(9)6-8(11)12-4-2;/h3-6H2,1-2H3,(H2,9,10);1H.
What are the key properties of ethyl 3-amino-3-propyliminopropanoate;hydrochloride?
ethyl 3-amino-3-propyliminopropanoate;hydrochloride has a molecular weight of 208.69 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-propyliminopropanoate;hydrochloride is sourced from PubChem (CID 88616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).