3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine

C20H25N — CID 25101185

IUPAC3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(/C=C/c2c(C)cccc2C)c1
InChIInChI=1S/C20H25N/c1-16-7-4-8-17(2)20(16)13-12-19-10-5-9-18(15-19)11-6-14-21-3/h4-5,7-10,12-13,15,21H,6,11,14H2,1-3H3/b13-12+
InChIKeyZAIOJCJMZKCELI-OUKQBFOZSA-N
MW279.43 g/mol
LogP4.63
Rot. Bonds6

About 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine

3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine (PubChem CID 25101185) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine
PubChem CID25101185
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine
SMILESCNCCCc1cccc(/C=C/c2c(C)cccc2C)c1
InChIInChI=1S/C20H25N/c1-16-7-4-8-17(2)20(16)13-12-19-10-5-9-18(15-19)11-6-14-21-3/h4-5,7-10,12-13,15,21H,6,11,14H2,1-3H3/b13-12+
InChIKeyZAIOJCJMZKCELI-OUKQBFOZSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine (CID 25101185) is 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine is CNCCCc1cccc(/C=C/c2c(C)cccc2C)c1.
What is the InChIKey of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine?
The InChIKey is ZAIOJCJMZKCELI-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H25N/c1-16-7-4-8-17(2)20(16)13-12-19-10-5-9-18(15-19)11-6-14-21-3/h4-5,7-10,12-13,15,21H,6,11,14H2,1-3H3/b13-12+.
What are the key properties of 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine?
3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine has a molecular weight of 279.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(2,6-dimethylphenyl)ethenyl]phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 25101185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).