2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol

C13H19F3N2O2 — CID 83921398

IUPAC2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
SMILESCNCCC(N)C(O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C13H19F3N2O2/c1-18-6-5-10(17)12(19)9-4-3-8(13(14,15)16)7-11(9)20-2/h3-4,7,10,12,18-19H,5-6,17H2,1-2H3
InChIKeyGFUQFFIRDMQSRV-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.68
Rot. Bonds6

About 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol

2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol (PubChem CID 83921398) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol.

Molecular Properties

Compound Name2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
PubChem CID83921398
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
SMILESCNCCC(N)C(O)c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C13H19F3N2O2/c1-18-6-5-10(17)12(19)9-4-3-8(13(14,15)16)7-11(9)20-2/h3-4,7,10,12,18-19H,5-6,17H2,1-2H3
InChIKeyGFUQFFIRDMQSRV-UHFFFAOYSA-N
XLogP1.68
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-[2-ethoxy-5-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol
CID 83921180
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 155973060
(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]butan-1-amine
CID 96710105
(1S,2R)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-2-ol;hydrochloride
CID 171271952
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-[2-methoxy-4-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 167530944
(1R,2S)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylpentan-2-ol;hydrochloride
CID 171266308
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 167530945
(3R)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol
CID 171251936
(3S)-3-amino-3-[2-methoxy-4-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-ol;hydrochloride
CID 171245204

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol?
The IUPAC name of 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol (CID 83921398) is 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol.
What is the SMILES notation for 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol?
The canonical SMILES for 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol is CNCCC(N)C(O)c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol?
The InChIKey is GFUQFFIRDMQSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-18-6-5-10(17)12(19)9-4-3-8(13(14,15)16)7-11(9)20-2/h3-4,7,10,12,18-19H,5-6,17H2,1-2H3.
What are the key properties of 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol?
2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol has a molecular weight of 292.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]-4-(methylamino)butan-1-ol is sourced from PubChem (CID 83921398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).