3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine

C17H17Cl2N — CID 25100265

IUPAC3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(/C=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-16-7-2-8-17(19)15(16)10-9-14-5-1-4-13(12-14)6-3-11-20/h1-2,4-5,7-10,12H,3,6,11,20H2/b10-9+
InChIKeyOFLQNOFHNYJMRM-MDZDMXLPSA-N
MW306.24 g/mol
LogP5.06
Rot. Bonds5

About 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine

3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine (PubChem CID 25100265) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine
PubChem CID25100265
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine
SMILESNCCCc1cccc(/C=C/c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H17Cl2N/c18-16-7-2-8-17(19)15(16)10-9-14-5-1-4-13(12-14)6-3-11-20/h1-2,4-5,7-10,12H,3,6,11,20H2/b10-9+
InChIKeyOFLQNOFHNYJMRM-MDZDMXLPSA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.24
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-dichlorophenyl)ethenyl]phenyl]propan-1-amine?
The IUPAC name of 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine (CID 25100265) is 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine.
What is the SMILES notation for 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine?
The canonical SMILES for 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine is NCCCc1cccc(/C=C/c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine?
The InChIKey is OFLQNOFHNYJMRM-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H17Cl2N/c18-16-7-2-8-17(19)15(16)10-9-14-5-1-4-13(12-14)6-3-11-20/h1-2,4-5,7-10,12H,3,6,11,20H2/b10-9+.
What are the key properties of 3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine?
3-[3-[(E)-2-(2,6-dichlorophenyl)ethenyl]phenyl]propan-1-amine has a molecular weight of 306.24 g/mol, XLogP of 5.06, 5 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-dichlorophenyl)ethenyl]phenyl]propan-1-amine is sourced from PubChem (CID 25100265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).