3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine

C13H20FNO2 — CID 117355470

IUPAC3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)c(C(C)F)cc1OC
InChIInChI=1S/C13H20FNO2/c1-9(14)11-8-13(17-3)12(16-2)7-10(11)5-4-6-15/h7-9H,4-6,15H2,1-3H3
InChIKeyAOMYILJDCDHSHK-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.63
Rot. Bonds6

About 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine

3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine (PubChem CID 117355470) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
PubChem CID117355470
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine
SMILESCOc1cc(CCCN)c(C(C)F)cc1OC
InChIInChI=1S/C13H20FNO2/c1-9(14)11-8-13(17-3)12(16-2)7-10(11)5-4-6-15/h7-9H,4-6,15H2,1-3H3
InChIKeyAOMYILJDCDHSHK-UHFFFAOYSA-N
XLogP2.63
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1-fluoroethyl)-2,5-dimethoxyphenyl]propan-1-amine
CID 117355471
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propanoic acid
CID 117393988
3-[5-(difluoromethyl)-2-methoxyphenyl]propan-1-amine
CID 84681019
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
3-(4-ethoxy-2,5-dimethoxyphenyl)propan-1-amine
CID 171474993
4-(2,5-dimethoxy-4-propan-2-yloxyphenyl)butan-1-amine
CID 117422151
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]-2-methylpropanoic acid
CID 117428925
3-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 55267312
3-(4,5-dimethoxy-2-methylsulfonylphenyl)propan-1-amine
CID 117436174
2-(1-fluoroethyl)-4,5-dimethoxyphenol
CID 84669374
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine?
The IUPAC name of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine (CID 117355470) is 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine.
What is the SMILES notation for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine?
The canonical SMILES for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine is COc1cc(CCCN)c(C(C)F)cc1OC.
What is the InChIKey of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine?
The InChIKey is AOMYILJDCDHSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-9(14)11-8-13(17-3)12(16-2)7-10(11)5-4-6-15/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine?
3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine has a molecular weight of 241.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-fluoroethyl)-4,5-dimethoxyphenyl]propan-1-amine is sourced from PubChem (CID 117355470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).