prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride

C9H17ClN2O — CID 87123978

IUPACprop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride
SMILESC=CC(N)=O.C=CCNCC=C.Cl
InChIInChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H
InChIKeyANPGKUATKQCFHS-UHFFFAOYSA-N
MW204.70 g/mol
LogP1.03
Rot. Bonds5

About prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride

prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride (PubChem CID 87123978) has the molecular formula C9H17ClN2O and a molecular weight of 204.70 g/mol. Its IUPAC name is prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Nameprop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride
PubChem CID87123978
Molecular FormulaC9H17ClN2O
Molecular Weight204.70 g/mol
Exact Mass204.10
IUPAC Nameprop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride
SMILESC=CC(N)=O.C=CCNCC=C.Cl
InChIInChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H
InChIKeyANPGKUATKQCFHS-UHFFFAOYSA-N
XLogP1.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.70
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The IUPAC name of prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride (CID 87123978) is prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride is C=CC(N)=O.C=CCNCC=C.Cl.
What is the InChIKey of prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
The InChIKey is ANPGKUATKQCFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H5NO.ClH/c1-3-5-7-6-4-2;1-2-3(4)5;/h3-4,7H,1-2,5-6H2;2H,1H2,(H2,4,5);1H.
What are the key properties of prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride?
prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride has a molecular weight of 204.70 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enamide;N-prop-2-enylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 87123978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).