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

C21H30ClNO2 — CID 3055327

IUPAC4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCOc1ccccc1CCc1ccccc1OCCCCN(C)C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3;/h4-7,10-13H,8-9,14-17H2,1-3H3;1H
InChIKeyGDFSZSOFIJNMSV-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.62
Rot. Bonds10

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

4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (PubChem CID 3055327) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
PubChem CID3055327
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC Name4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCOc1ccccc1CCc1ccccc1OCCCCN(C)C.Cl
InChIInChI=1S/C21H29NO2.ClH/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3;/h4-7,10-13H,8-9,14-17H2,1-3H3;1H
InChIKeyGDFSZSOFIJNMSV-UHFFFAOYSA-N
XLogP4.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (CID 3055327) is 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is COc1ccccc1CCc1ccccc1OCCCCN(C)C.Cl.
What is the InChIKey of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The InChIKey is GDFSZSOFIJNMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.ClH/c1-22(2)16-8-9-17-24-21-13-7-5-11-19(21)15-14-18-10-4-6-12-20(18)23-3;/h4-7,10-13H,8-9,14-17H2,1-3H3;1H.
What are the key properties of 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride has a molecular weight of 363.93 g/mol, XLogP of 4.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 3055327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).