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

C20H26ClNO — CID 3055347

IUPAC4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO/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/h3-6,9-12H,7-8,13-16H2,1-2H3
InChIKeyJXIMJKXKBNIAAG-UHFFFAOYSA-N
MW331.89 g/mol
LogP4.85
Rot. Bonds9

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

4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine (PubChem CID 3055347) has the molecular formula C20H26ClNO and a molecular weight of 331.89 g/mol. Its IUPAC name is 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
PubChem CID3055347
Molecular FormulaC20H26ClNO
Molecular Weight331.89 g/mol
Exact Mass331.17
IUPAC Name4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1Cl
InChIInChI=1S/C20H26ClNO/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/h3-6,9-12H,7-8,13-16H2,1-2H3
InChIKeyJXIMJKXKBNIAAG-UHFFFAOYSA-N
XLogP4.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine (CID 3055347) is 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine is CN(C)CCCCOc1ccccc1CCc1ccccc1Cl.
What is the InChIKey of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
The InChIKey is JXIMJKXKBNIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO/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/h3-6,9-12H,7-8,13-16H2,1-2H3.
What are the key properties of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine?
4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine has a molecular weight of 331.89 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 3055347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).