4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride

C20H27ClFNO — CID 3055340

IUPAC4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H26FNO.ClH/c1-22(2)15-5-6-16-23-20-8-4-3-7-18(20)12-9-17-10-13-19(21)14-11-17;/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3;1H
InChIKeyWJNQDBCQQUZWCM-UHFFFAOYSA-N
MW351.89 g/mol
LogP4.75
Rot. Bonds9

About 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride

4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (PubChem CID 3055340) has the molecular formula C20H27ClFNO and a molecular weight of 351.89 g/mol. Its IUPAC name is 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
PubChem CID3055340
Molecular FormulaC20H27ClFNO
Molecular Weight351.89 g/mol
Exact Mass351.18
IUPAC Name4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1ccc(F)cc1.Cl
InChIInChI=1S/C20H26FNO.ClH/c1-22(2)15-5-6-16-23-20-8-4-3-7-18(20)12-9-17-10-13-19(21)14-11-17;/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3;1H
InChIKeyWJNQDBCQQUZWCM-UHFFFAOYSA-N
XLogP4.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.89
LogP ≤ 54.75
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-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (CID 3055340) is 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is CN(C)CCCCOc1ccccc1CCc1ccc(F)cc1.Cl.
What is the InChIKey of 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The InChIKey is WJNQDBCQQUZWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO.ClH/c1-22(2)15-5-6-16-23-20-8-4-3-7-18(20)12-9-17-10-13-19(21)14-11-17;/h3-4,7-8,10-11,13-14H,5-6,9,12,15-16H2,1-2H3;1H.
What are the key properties of 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride has a molecular weight of 351.89 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 3055340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).