4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride

C20H27Cl2NO — CID 14623708

IUPAC4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClNO.ClH/c1-22(2)14-5-6-15-23-20-11-4-3-9-18(20)13-12-17-8-7-10-19(21)16-17;/h3-4,7-11,16H,5-6,12-15H2,1-2H3;1H
InChIKeyNCJIYHBOSUBXEC-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.27
Rot. Bonds9

About 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride

4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (PubChem CID 14623708) has the molecular formula C20H27Cl2NO and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
PubChem CID14623708
Molecular FormulaC20H27Cl2NO
Molecular Weight368.35 g/mol
Exact Mass367.15
IUPAC Name4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1cccc(Cl)c1.Cl
InChIInChI=1S/C20H26ClNO.ClH/c1-22(2)14-5-6-15-23-20-11-4-3-9-18(20)13-12-17-8-7-10-19(21)16-17;/h3-4,7-11,16H,5-6,12-15H2,1-2H3;1H
InChIKeyNCJIYHBOSUBXEC-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.35
LogP ≤ 55.27
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-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (CID 14623708) is 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is CN(C)CCCCOc1ccccc1CCc1cccc(Cl)c1.Cl.
What is the InChIKey of 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The InChIKey is NCJIYHBOSUBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.ClH/c1-22(2)14-5-6-15-23-20-11-4-3-9-18(20)13-12-17-8-7-10-19(21)16-17;/h3-4,7-11,16H,5-6,12-15H2,1-2H3;1H.
What are the key properties of 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride has a molecular weight of 368.35 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(3-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 14623708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).