6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride

C22H31Cl2NO — CID 3055338

IUPAC6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride
SMILESCN(C)CCCCCCOc1ccccc1CCc1ccccc1Cl.Cl
InChIInChI=1S/C22H30ClNO.ClH/c1-24(2)17-9-3-4-10-18-25-22-14-8-6-12-20(22)16-15-19-11-5-7-13-21(19)23;/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3;1H
InChIKeyYILPCEKLOCVVJB-UHFFFAOYSA-N
MW396.40 g/mol
LogP6.05
Rot. Bonds11

About 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride

6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride (PubChem CID 3055338) has the molecular formula C22H31Cl2NO and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride.

Molecular Properties

Compound Name6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride
PubChem CID3055338
Molecular FormulaC22H31Cl2NO
Molecular Weight396.40 g/mol
Exact Mass395.18
IUPAC Name6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride
SMILESCN(C)CCCCCCOc1ccccc1CCc1ccccc1Cl.Cl
InChIInChI=1S/C22H30ClNO.ClH/c1-24(2)17-9-3-4-10-18-25-22-14-8-6-12-20(22)16-15-19-11-5-7-13-21(19)23;/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3;1H
InChIKeyYILPCEKLOCVVJB-UHFFFAOYSA-N
XLogP6.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 56.05
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 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride?
The IUPAC name of 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride (CID 3055338) is 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride.
What is the SMILES notation for 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride?
The canonical SMILES for 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride is CN(C)CCCCCCOc1ccccc1CCc1ccccc1Cl.Cl.
What is the InChIKey of 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride?
The InChIKey is YILPCEKLOCVVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO.ClH/c1-24(2)17-9-3-4-10-18-25-22-14-8-6-12-20(22)16-15-19-11-5-7-13-21(19)23;/h5-8,11-14H,3-4,9-10,15-18H2,1-2H3;1H.
What are the key properties of 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride?
6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride has a molecular weight of 396.40 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(2-chlorophenyl)ethyl]phenoxy]-N,N-dimethylhexan-1-amine;hydrochloride is sourced from PubChem (CID 3055338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).