propyl 3-amino-3-methyliminopropanoate;hydrochloride

C7H15ClN2O2 — CID 88615977

IUPACpropyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESCCCOC(=O)C/C(N)=N/C.Cl
InChIInChI=1S/C7H14N2O2.ClH/c1-3-4-11-7(10)5-6(8)9-2;/h3-5H2,1-2H3,(H2,8,9);1H
InChIKeyUGQDIHYDCINYPB-UHFFFAOYSA-N
MW194.66 g/mol
LogP0.74
Rot. Bonds4

About propyl 3-amino-3-methyliminopropanoate;hydrochloride

propyl 3-amino-3-methyliminopropanoate;hydrochloride (PubChem CID 88615977) has the molecular formula C7H15ClN2O2 and a molecular weight of 194.66 g/mol. Its IUPAC name is propyl 3-amino-3-methyliminopropanoate;hydrochloride.

Molecular Properties

Compound Namepropyl 3-amino-3-methyliminopropanoate;hydrochloride
PubChem CID88615977
Molecular FormulaC7H15ClN2O2
Molecular Weight194.66 g/mol
Exact Mass194.08
IUPAC Namepropyl 3-amino-3-methyliminopropanoate;hydrochloride
SMILESCCCOC(=O)C/C(N)=N/C.Cl
InChIInChI=1S/C7H14N2O2.ClH/c1-3-4-11-7(10)5-6(8)9-2;/h3-5H2,1-2H3,(H2,8,9);1H
InChIKeyUGQDIHYDCINYPB-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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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
Ethyl 3-(diaminomethylideneamino)propanoate;hydrochloride
CID 45263968
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Isopropyl amidinoacetate hydrochloride
CID 12391081
Ethyl 3-amino-3-ethyliminopropanoate
CID 14050989
Ethyl 3-methylamino-3-iminopropionate Hydrochloride
CID 20567864
Ethyl 3-imino-3-(methylamino)propanoate
CID 20567865
Ethyl 3-amino-3-propan-2-yliminopropanoate
CID 53780830
Methyl 3-amino-3-methyliminopropanoate
CID 53906015
Methyl 3-amino-3-propyliminopropanoate
CID 53922408

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-3-methyliminopropanoate;hydrochloride?
The IUPAC name of propyl 3-amino-3-methyliminopropanoate;hydrochloride (CID 88615977) is propyl 3-amino-3-methyliminopropanoate;hydrochloride.
What is the SMILES notation for propyl 3-amino-3-methyliminopropanoate;hydrochloride?
The canonical SMILES for propyl 3-amino-3-methyliminopropanoate;hydrochloride is CCCOC(=O)C/C(N)=N/C.Cl.
What is the InChIKey of propyl 3-amino-3-methyliminopropanoate;hydrochloride?
The InChIKey is UGQDIHYDCINYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.ClH/c1-3-4-11-7(10)5-6(8)9-2;/h3-5H2,1-2H3,(H2,8,9);1H.
What are the key properties of propyl 3-amino-3-methyliminopropanoate;hydrochloride?
propyl 3-amino-3-methyliminopropanoate;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 propyl 3-amino-3-methyliminopropanoate;hydrochloride is sourced from PubChem (CID 88615977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).