1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol

C13H20FNO3 — CID 155431279

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
SMILESCOc1ccc(C(O)C(C)NCCF)cc1OC
InChIInChI=1S/C13H20FNO3/c1-9(15-7-6-14)13(16)10-4-5-11(17-2)12(8-10)18-3/h4-5,8-9,13,15-16H,6-7H2,1-3H3
InChIKeyJJCAFAYRIHZLRA-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.68
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol

1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol (PubChem CID 155431279) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
PubChem CID155431279
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol
SMILESCOc1ccc(C(O)C(C)NCCF)cc1OC
InChIInChI=1S/C13H20FNO3/c1-9(15-7-6-14)13(16)10-4-5-11(17-2)12(8-10)18-3/h4-5,8-9,13,15-16H,6-7H2,1-3H3
InChIKeyJJCAFAYRIHZLRA-UHFFFAOYSA-N
XLogP1.68
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]amino]acetic acid
CID 82314353
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
1-(4-methoxy-3-methylphenyl)-2-(3-methylbutylamino)propan-1-ol
CID 82313799
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
(1S,2R)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467402
(1R,2S)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenylpropan-1-ol
CID 125467405
2-(ethylamino)-1-(3-ethyl-4-methoxyphenyl)propan-1-ol
CID 112512326
1-(3,4-diethoxyphenyl)-2-(propylamino)propan-1-ol
CID 82315715
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 82314361
2-(3-ethoxypropylamino)-1-(4-methoxy-3-methylphenyl)propan-1-ol
CID 82313794
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol (CID 155431279) is 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol is COc1ccc(C(O)C(C)NCCF)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol?
The InChIKey is JJCAFAYRIHZLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-9(15-7-6-14)13(16)10-4-5-11(17-2)12(8-10)18-3/h4-5,8-9,13,15-16H,6-7H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol?
1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol has a molecular weight of 257.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-fluoroethylamino)propan-1-ol is sourced from PubChem (CID 155431279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).