propanoic acid;N-prop-2-enylprop-2-en-1-amine

C9H17NO2 — CID 87985553

IUPACpropanoic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CCC(=O)O
InChIInChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-2-3(4)5/h3-4,7H,1-2,5-6H2;2H2,1H3,(H,4,5)
InChIKeyPSMCCSKYORYTHE-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.43
Rot. Bonds5

About propanoic acid;N-prop-2-enylprop-2-en-1-amine

propanoic acid;N-prop-2-enylprop-2-en-1-amine (PubChem CID 87985553) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is propanoic acid;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Namepropanoic acid;N-prop-2-enylprop-2-en-1-amine
PubChem CID87985553
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namepropanoic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CCC(=O)O
InChIInChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-2-3(4)5/h3-4,7H,1-2,5-6H2;2H2,1H3,(H,4,5)
InChIKeyPSMCCSKYORYTHE-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.43
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'}

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Frequently Asked Questions

What is the IUPAC name of propanoic acid;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of propanoic acid;N-prop-2-enylprop-2-en-1-amine (CID 87985553) is propanoic acid;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for propanoic acid;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for propanoic acid;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.CCC(=O)O.
What is the InChIKey of propanoic acid;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is PSMCCSKYORYTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-2-3(4)5/h3-4,7H,1-2,5-6H2;2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;N-prop-2-enylprop-2-en-1-amine?
propanoic acid;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 171.24 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 87985553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).