ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride

C6H14ClN3O2 — CID 45263968

IUPACethyl 3-(diaminomethylideneamino)propanoate;hydrochloride
SMILESCCOC(=O)CCN=C(N)N.Cl
InChIInChI=1S/C6H13N3O2.ClH/c1-2-11-5(10)3-4-9-6(7)8;/h2-4H2,1H3,(H4,7,8,9);1H
InChIKeyYYMDZHMSKZPDPF-UHFFFAOYSA-N
MW195.65 g/mol
LogP-0.37
Rot. Bonds4

About ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride

ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride (PubChem CID 45263968) has the molecular formula C6H14ClN3O2 and a molecular weight of 195.65 g/mol. Its IUPAC name is ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(diaminomethylideneamino)propanoate;hydrochloride
PubChem CID45263968
Molecular FormulaC6H14ClN3O2
Molecular Weight195.65 g/mol
Exact Mass195.08
IUPAC Nameethyl 3-(diaminomethylideneamino)propanoate;hydrochloride
SMILESCCOC(=O)CCN=C(N)N.Cl
InChIInChI=1S/C6H13N3O2.ClH/c1-2-11-5(10)3-4-9-6(7)8;/h2-4H2,1H3,(H4,7,8,9);1H
InChIKeyYYMDZHMSKZPDPF-UHFFFAOYSA-N
XLogP-0.37
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
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 ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride (CID 45263968) is ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride is CCOC(=O)CCN=C(N)N.Cl.
What is the InChIKey of ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride?
The InChIKey is YYMDZHMSKZPDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2.ClH/c1-2-11-5(10)3-4-9-6(7)8;/h2-4H2,1H3,(H4,7,8,9);1H.
What are the key properties of ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride?
ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride has a molecular weight of 195.65 g/mol, XLogP of -0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride is sourced from PubChem (CID 45263968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).