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

C8H15NO2 — CID 87182263

IUPACacetic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(=O)O
InChIInChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4)
InChIKeyYCXBVQDAQBWWJI-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.04
Rot. Bonds4

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

acetic acid;N-prop-2-enylprop-2-en-1-amine (PubChem CID 87182263) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is acetic acid;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Nameacetic acid;N-prop-2-enylprop-2-en-1-amine
PubChem CID87182263
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Nameacetic acid;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CC(=O)O
InChIInChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4)
InChIKeyYCXBVQDAQBWWJI-UHFFFAOYSA-N
XLogP1.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.04
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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Related Compounds

N-Allylglycine
CID 76651
N-methylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948159
N-prop-2-enylbutan-1-amine;2,2,2-trifluoroacetic acid
CID 145948163
Diallylamine trifluoroacetate
CID 86195184
2-Propen-1-amine, acetate
CID 12203658
N-But-2-en-1-ylglycine
CID 53407996
cis-Crotylglycine
CID 87168838
Methyl-bis(prop-2-enyl)azanium acetate
CID 73556402
N-prop-2-enylpropan-1-amine;2,2,2-trifluoroacetic acid
CID 173273421
Diallylammonium acetate
CID 134716123
Carboxymethyl(prop-2-enyl)azanium
CID 134844890
2-[[(E)-but-2-enyl]amino]acetic acid;hydrochloride
CID 19364761

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of acetic acid;N-prop-2-enylprop-2-en-1-amine (CID 87182263) is acetic acid;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for acetic acid;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for acetic acid;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.CC(=O)O.
What is the InChIKey of acetic acid;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is YCXBVQDAQBWWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2H4O2/c1-3-5-7-6-4-2;1-2(3)4/h3-4,7H,1-2,5-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;N-prop-2-enylprop-2-en-1-amine?
acetic acid;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 157.21 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 87182263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).