3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine

C21H27F2NO — CID 18434988

IUPAC3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C21H27F2NO/c1-4-11-24-12-17(21-15(2)7-5-8-16(21)3)13-25-14-18-19(22)9-6-10-20(18)23/h5-10,17,24H,4,11-14H2,1-3H3
InChIKeyAAEYXZAMKDBOCW-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.88
Rot. Bonds9

About 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine

3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine (PubChem CID 18434988) has the molecular formula C21H27F2NO and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine
PubChem CID18434988
Molecular FormulaC21H27F2NO
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine
SMILESCCCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C
InChIInChI=1S/C21H27F2NO/c1-4-11-24-12-17(21-15(2)7-5-8-16(21)3)13-25-14-18-19(22)9-6-10-20(18)23/h5-10,17,24H,4,11-14H2,1-3H3
InChIKeyAAEYXZAMKDBOCW-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-4-fluorobutan-1-amine;hydrochloride
CID 18435049
N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-[(2,6-dimethylphenyl)methoxy]propan-1-amine
CID 18435000
N-(cyclopropylmethyl)-2-(2,6-dimethylphenyl)-3-[(2,6-dimethylphenyl)methoxy]propan-1-amine;hydrochloride
CID 18434999
3-ethoxy-2-(2-fluorophenyl)-N-propylpropan-1-amine
CID 103984843
N-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]-N,2-dimethylprop-2-en-1-amine
CID 18435011
N-(cyclopropylmethyl)-3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-methylpropan-1-amine
CID 18434929
3-(cyclopropylmethoxy)-2-(2-fluorophenyl)-N-propylpropan-1-amine
CID 106930922
1-[(2-fluorophenyl)methoxy]-3-(propylamino)propan-2-ol
CID 60634200
1-[(2,6-difluorophenyl)methoxy]butan-2-amine
CID 102548785
3-(2,6-difluorophenyl)-N-ethyl-2-(2-methylphenyl)propan-1-amine
CID 114933691
2-(3-fluorophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457125
2-[[carboxy(hydroxy)methyl]-(cyclobutylmethyl)-[3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)propyl]azaniumyl]-2-hydroxyacetate
CID 173217745

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine (CID 18434988) is 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine is CCCNCC(COCc1c(F)cccc1F)c1c(C)cccc1C.
What is the InChIKey of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine?
The InChIKey is AAEYXZAMKDBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO/c1-4-11-24-12-17(21-15(2)7-5-8-16(21)3)13-25-14-18-19(22)9-6-10-20(18)23/h5-10,17,24H,4,11-14H2,1-3H3.
What are the key properties of 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine?
3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine has a molecular weight of 347.45 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methoxy]-2-(2,6-dimethylphenyl)-N-propylpropan-1-amine is sourced from PubChem (CID 18434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).