3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine

C14H19N — CID 103527857

IUPAC3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
SMILESCC(C)=CCNC/C=C/c1ccccc1
InChIInChI=1S/C14H19N/c1-13(2)10-12-15-11-6-9-14-7-4-3-5-8-14/h3-10,15H,11-12H2,1-2H3/b9-6+
InChIKeyQUJZEFJIRHMDFZ-RMKNXTFCSA-N
MW201.31 g/mol
LogP3.26
Rot. Bonds5

About 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine

3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine (PubChem CID 103527857) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
PubChem CID103527857
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine
SMILESCC(C)=CCNC/C=C/c1ccccc1
InChIInChI=1S/C14H19N/c1-13(2)10-12-15-11-6-9-14-7-4-3-5-8-14/h3-10,15H,11-12H2,1-2H3/b9-6+
InChIKeyQUJZEFJIRHMDFZ-RMKNXTFCSA-N
XLogP3.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine?
The IUPAC name of 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine (CID 103527857) is 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine.
What is the SMILES notation for 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine?
The canonical SMILES for 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine is CC(C)=CCNC/C=C/c1ccccc1.
What is the InChIKey of 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine?
The InChIKey is QUJZEFJIRHMDFZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H19N/c1-13(2)10-12-15-11-6-9-14-7-4-3-5-8-14/h3-10,15H,11-12H2,1-2H3/b9-6+.
What are the key properties of 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine?
3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine has a molecular weight of 201.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-3-phenylprop-2-enyl]but-2-en-1-amine is sourced from PubChem (CID 103527857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).