4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine

C20H24ClNO — CID 12851522

IUPAC4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccccc1/C=C/c1ccccc1Cl
InChIInChI=1S/C20H24ClNO/c1-22(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)21/h3-6,9-14H,7-8,15-16H2,1-2H3/b14-13+
InChIKeyAFUMXEIPDFQUFG-BUHFOSPRSA-N
MW329.87 g/mol
LogP5.23
Rot. Bonds8

About 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine

4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine (PubChem CID 12851522) has the molecular formula C20H24ClNO and a molecular weight of 329.87 g/mol. Its IUPAC name is 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine
PubChem CID12851522
Molecular FormulaC20H24ClNO
Molecular Weight329.87 g/mol
Exact Mass329.15
IUPAC Name4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccccc1/C=C/c1ccccc1Cl
InChIInChI=1S/C20H24ClNO/c1-22(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)21/h3-6,9-14H,7-8,15-16H2,1-2H3/b14-13+
InChIKeyAFUMXEIPDFQUFG-BUHFOSPRSA-N
XLogP5.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine (CID 12851522) is 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine is CN(C)CCCCOc1ccccc1/C=C/c1ccccc1Cl.
What is the InChIKey of 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine?
The InChIKey is AFUMXEIPDFQUFG-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H24ClNO/c1-22(2)15-7-8-16-23-20-12-6-4-10-18(20)14-13-17-9-3-5-11-19(17)21/h3-6,9-14H,7-8,15-16H2,1-2H3/b14-13+.
What are the key properties of 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine?
4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine has a molecular weight of 329.87 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(2-chlorophenyl)ethenyl]phenoxy]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 12851522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).