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

C11H22N2O2 — CID 139410605

IUPACacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN.C=CCNCC=C.CC(=O)O
InChIInChI=1S/C6H11N.C3H7N.C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;1H3,(H,3,4)
InChIKeyWCGFWXCRHXWOAT-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.17
Rot. Bonds5

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

acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine (PubChem CID 139410605) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Nameacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
PubChem CID139410605
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Nameacetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN.C=CCNCC=C.CC(=O)O
InChIInChI=1S/C6H11N.C3H7N.C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;1H3,(H,3,4)
InChIKeyWCGFWXCRHXWOAT-UHFFFAOYSA-N
XLogP1.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine (CID 139410605) is acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine is C=CCN.C=CCNCC=C.CC(=O)O.
What is the InChIKey of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is WCGFWXCRHXWOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H7N.C2H4O2/c1-3-5-7-6-4-2;1-2-3-4;1-2(3)4/h3-4,7H,1-2,5-6H2;2H,1,3-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine?
acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 214.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;prop-2-en-1-amine;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 139410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).