2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride

C21H29ClFNO — CID 158207341

IUPAC2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CC(Cc1ccccc1F)c1c(C)cccc1C)OC.Cl
InChIInChI=1S/C21H28FNO.ClH/c1-5-13-23(24-4)15-19(14-18-11-6-7-12-20(18)22)21-16(2)9-8-10-17(21)3;/h6-12,19H,5,13-15H2,1-4H3;1H
InChIKeyGBQQHPGBRBOQGE-UHFFFAOYSA-N
MW365.92 g/mol
LogP5.46
Rot. Bonds8

About 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride

2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride (PubChem CID 158207341) has the molecular formula C21H29ClFNO and a molecular weight of 365.92 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride
PubChem CID158207341
Molecular FormulaC21H29ClFNO
Molecular Weight365.92 g/mol
Exact Mass365.19
IUPAC Name2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride
SMILESCCCN(CC(Cc1ccccc1F)c1c(C)cccc1C)OC.Cl
InChIInChI=1S/C21H28FNO.ClH/c1-5-13-23(24-4)15-19(14-18-11-6-7-12-20(18)22)21-16(2)9-8-10-17(21)3;/h6-12,19H,5,13-15H2,1-4H3;1H
InChIKeyGBQQHPGBRBOQGE-UHFFFAOYSA-N
XLogP5.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.92
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxypropan-1-amine;hydrobromide
CID 160605058
1-[1-bromo-2-(2-fluorophenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029625
1-(2,6-dimethoxyphenyl)-2-(2-fluorophenyl)ethanol
CID 63018085
N-[1-(2,6-difluorophenyl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 61066311
1-(2-ethylbutyl)-2-fluorobenzene
CID 139973427
1-[1-chloro-2-(2-fluorophenyl)ethyl]-2-methylbenzene
CID 63543185
1-fluoro-2-[2-(4-fluorophenyl)butyl]benzene
CID 174779552
1-(2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 61078898
2-fluoro-N-[1-(2-fluorophenyl)propan-2-yl]-6-methylaniline
CID 114830872
(2-fluorophenyl)methyl-tris(2-methylphenyl)phosphanium
CID 24887260
N-[1-(3,4-dimethylphenyl)-2-(2-fluorophenyl)ethyl]propan-1-amine
CID 43494023
1-(2,6-dimethoxyphenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 61066484

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride?
The IUPAC name of 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride (CID 158207341) is 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride is CCCN(CC(Cc1ccccc1F)c1c(C)cccc1C)OC.Cl.
What is the InChIKey of 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride?
The InChIKey is GBQQHPGBRBOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO.ClH/c1-5-13-23(24-4)15-19(14-18-11-6-7-12-20(18)22)21-16(2)9-8-10-17(21)3;/h6-12,19H,5,13-15H2,1-4H3;1H.
What are the key properties of 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride?
2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride has a molecular weight of 365.92 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3-(2-fluorophenyl)-N-methoxy-N-propylpropan-1-amine;hydrochloride is sourced from PubChem (CID 158207341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).