(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine

C12H21NO — CID 79340182

IUPAC(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNC/C(C)=C/C1CCC=CO1
InChIInChI=1S/C12H21NO/c1-3-7-13-10-11(2)9-12-6-4-5-8-14-12/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3/b11-9+
InChIKeyAGJFRUSRYCGNBE-PKNBQFBNSA-N
MW195.31 g/mol
LogP2.62
Rot. Bonds5

About (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine

(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79340182) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79340182
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine
SMILESCCCNC/C(C)=C/C1CCC=CO1
InChIInChI=1S/C12H21NO/c1-3-7-13-10-11(2)9-12-6-4-5-8-14-12/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3/b11-9+
InChIKeyAGJFRUSRYCGNBE-PKNBQFBNSA-N
XLogP2.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
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 (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine (CID 79340182) is (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine is CCCNC/C(C)=C/C1CCC=CO1.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is AGJFRUSRYCGNBE-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-7-13-10-11(2)9-12-6-4-5-8-14-12/h5,8-9,12-13H,3-4,6-7,10H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine?
(E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 195.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-pyran-2-yl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79340182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).