3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine

C19H22F3NO — CID 122574255

IUPAC3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO/c1-14-7-5-8-15(2)18(14)24-12-6-11-23-13-16-9-3-4-10-17(16)19(20,21)22/h3-5,7-10,23H,6,11-13H2,1-2H3
InChIKeyKMPQHIYBNKBIDC-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.88
Rot. Bonds7

About 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine

3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (PubChem CID 122574255) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
PubChem CID122574255
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
SMILESCc1cccc(C)c1OCCCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C19H22F3NO/c1-14-7-5-8-15(2)18(14)24-12-6-11-23-13-16-9-3-4-10-17(16)19(20,21)22/h3-5,7-10,23H,6,11-13H2,1-2H3
InChIKeyKMPQHIYBNKBIDC-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
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

6-[[2-(trifluoromethyl)phenyl]methylamino]hexan-1-ol
CID 22006356
N-[[2-(3-fluoropropoxy)-3-methylphenyl]methyl]ethanamine
CID 112609046
4-[[3-(2,6-dimethylphenoxy)propylamino]methyl]phenol
CID 122574298
N-[2-(2,6-dimethylphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 60686608
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
N'-methyl-N'-propan-2-yl-N-[[2-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 62635384
3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]but-3-en-1-amine
CID 114472266
2-ethylsulfanyl-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 104668531
N-[(2,3-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 60657619
1,3-dimethyl-2-[3-[2-(trifluoromethyl)phenyl]propyl]benzene
CID 54377530
N-[(2-methoxyphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine;hydrobromide
CID 75531292
N-[(3,5-dimethylphenyl)methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62048755

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine (CID 122574255) is 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is Cc1cccc(C)c1OCCCNCc1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
The InChIKey is KMPQHIYBNKBIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-14-7-5-8-15(2)18(14)24-12-6-11-23-13-16-9-3-4-10-17(16)19(20,21)22/h3-5,7-10,23H,6,11-13H2,1-2H3.
What are the key properties of 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine?
3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine has a molecular weight of 337.39 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenoxy)-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 122574255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).