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

C19H25Cl2NO — CID 3055336

IUPAC3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOc1ccccc1CCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H24ClNO.ClH/c1-21(2)14-5-15-22-19-7-4-3-6-17(19)11-8-16-9-12-18(20)13-10-16;/h3-4,6-7,9-10,12-13H,5,8,11,14-15H2,1-2H3;1H
InChIKeyXHHQQWVVACJVHM-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.88
Rot. Bonds8

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

3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride (PubChem CID 3055336) has the molecular formula C19H25Cl2NO and a molecular weight of 354.32 g/mol. Its IUPAC name is 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride
PubChem CID3055336
Molecular FormulaC19H25Cl2NO
Molecular Weight354.32 g/mol
Exact Mass353.13
IUPAC Name3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride
SMILESCN(C)CCCOc1ccccc1CCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H24ClNO.ClH/c1-21(2)14-5-15-22-19-7-4-3-6-17(19)11-8-16-9-12-18(20)13-10-16;/h3-4,6-7,9-10,12-13H,5,8,11,14-15H2,1-2H3;1H
InChIKeyXHHQQWVVACJVHM-UHFFFAOYSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.88
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-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The IUPAC name of 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride (CID 3055336) is 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride.
What is the SMILES notation for 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The canonical SMILES for 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride is CN(C)CCCOc1ccccc1CCc1ccc(Cl)cc1.Cl.
What is the InChIKey of 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
The InChIKey is XHHQQWVVACJVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO.ClH/c1-21(2)14-5-15-22-19-7-4-3-6-17(19)11-8-16-9-12-18(20)13-10-16;/h3-4,6-7,9-10,12-13H,5,8,11,14-15H2,1-2H3;1H.
What are the key properties of 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride?
3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride has a molecular weight of 354.32 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-chlorophenyl)ethyl]phenoxy]-N,N-dimethylpropan-1-amine;hydrochloride is sourced from PubChem (CID 3055336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).