methyl acetate;N-prop-2-enylprop-2-en-1-amine

C9H17NO2 — CID 122505229

IUPACmethyl acetate;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.COC(C)=O
InChIInChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-3(4)5-2/h3-4,7H,1-2,5-6H2;1-2H3
InChIKeyLPSPXYZGYRQNLU-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.13
Rot. Bonds4

About methyl acetate;N-prop-2-enylprop-2-en-1-amine

methyl acetate;N-prop-2-enylprop-2-en-1-amine (PubChem CID 122505229) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl acetate;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Namemethyl acetate;N-prop-2-enylprop-2-en-1-amine
PubChem CID122505229
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl acetate;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.COC(C)=O
InChIInChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-3(4)5-2/h3-4,7H,1-2,5-6H2;1-2H3
InChIKeyLPSPXYZGYRQNLU-UHFFFAOYSA-N
XLogP1.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
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 methyl acetate;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of methyl acetate;N-prop-2-enylprop-2-en-1-amine (CID 122505229) is methyl acetate;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for methyl acetate;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for methyl acetate;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.COC(C)=O.
What is the InChIKey of methyl acetate;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is LPSPXYZGYRQNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C3H6O2/c1-3-5-7-6-4-2;1-3(4)5-2/h3-4,7H,1-2,5-6H2;1-2H3.
What are the key properties of methyl acetate;N-prop-2-enylprop-2-en-1-amine?
methyl acetate;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 171.24 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 122505229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).