3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

C19H23Cl2NO — CID 3055349

IUPAC3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO/c1-22(2)12-5-13-23-19-7-4-3-6-16(19)10-8-15-9-11-17(20)18(21)14-15/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3
InChIKeyIIJCEENLCOGTPW-UHFFFAOYSA-N
MW352.31 g/mol
LogP5.11
Rot. Bonds8

About 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 3055349) has the molecular formula C19H23Cl2NO and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID3055349
Molecular FormulaC19H23Cl2NO
Molecular Weight352.31 g/mol
Exact Mass351.12
IUPAC Name3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1ccccc1CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2NO/c1-22(2)12-5-13-23-19-7-4-3-6-16(19)10-8-15-9-11-17(20)18(21)14-15/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3
InChIKeyIIJCEENLCOGTPW-UHFFFAOYSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.31
LogP ≤ 55.11
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 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 3055349) is 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccccc1CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is IIJCEENLCOGTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2NO/c1-22(2)12-5-13-23-19-7-4-3-6-16(19)10-8-15-9-11-17(20)18(21)14-15/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3.
What are the key properties of 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine?
3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 352.31 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dichlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 3055349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).