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

C20H27Cl2NO — CID 3055346

IUPAC4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1Cl.Cl
InChIInChI=1S/C20H26ClNO.ClH/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;1H
InChIKeyICLMRNKXRZJGAR-UHFFFAOYSA-N
MW368.35 g/mol
LogP5.27
Rot. Bonds9

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

4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (PubChem CID 3055346) has the molecular formula C20H27Cl2NO and a molecular weight of 368.35 g/mol. Its IUPAC name is 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
PubChem CID3055346
Molecular FormulaC20H27Cl2NO
Molecular Weight368.35 g/mol
Exact Mass367.15
IUPAC Name4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride
SMILESCN(C)CCCCOc1ccccc1CCc1ccccc1Cl.Cl
InChIInChI=1S/C20H26ClNO.ClH/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;1H
InChIKeyICLMRNKXRZJGAR-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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Related Compounds

Doxepin Hydrochloride
CID 6419921
1-Butanamine, N-methyl-4-(2-(phenylmethyl)phenoxy)-, hydrochloride (1:1)
CID 6917789
Cidoxepin Hydrochloride
CID 5281088
1-Butanamine, N,N-dimethyl-4-(2-(2-(2-methoxyphenyl)ethyl)phenoxy)-, hydrochloride
CID 3055327
1-Butanamine, N,N-dimethyl-4-(2-(2-(3-methoxyphenyl)ethyl)phenoxy)-, hydrochloride
CID 3055329
1-Prpopanamine, 3-(2-(2-(4-chlorophenyl)ethyl)phenoxy)-N,N-dimethyl-, hydrochloride
CID 3055336
1-Butanamine, 4-(2-(2-(4-fluorophenyl)ethyl)phenoxy)-N,N-dimethyl-, hydrochloride
CID 3055340
2-[2-[2-[4-(Dimethylamino)butoxy]phenyl]ethyl]phenol
CID 3055332
N,N-dimethyl-2-[2-(2-phenylethyl)phenoxy]ethanamine
CID 3055343
3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 3055349
N,N-dimethyl-4-[2-(2-phenylethyl)phenoxy]butan-1-amine
CID 3055351
N,N-dimethyl-5-[2-(2-phenylethyl)phenoxy]pentan-1-amine
CID 3055353

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The IUPAC name of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride (CID 3055346) is 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The canonical SMILES for 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is CN(C)CCCCOc1ccccc1CCc1ccccc1Cl.Cl.
What is the InChIKey of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
The InChIKey is ICLMRNKXRZJGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO.ClH/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;1H.
What are the key properties of 4-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride?
4-[2-[2-(2-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-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylbutan-1-amine;hydrochloride is sourced from PubChem (CID 3055346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).