3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine

C17H16FNO2 — CID 65325186

IUPAC3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(COc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO2/c1-20-17-7-4-13(3-2-10-19)14(11-17)12-21-16-8-5-15(18)6-9-16/h4-9,11H,10,12,19H2,1H3
InChIKeyGEKFEPVLHXSNDV-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.72
Rot. Bonds4

About 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine

3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine (PubChem CID 65325186) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
PubChem CID65325186
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
SMILESCOc1ccc(C#CCN)c(COc2ccc(F)cc2)c1
InChIInChI=1S/C17H16FNO2/c1-20-17-7-4-13(3-2-10-19)14(11-17)12-21-16-8-5-15(18)6-9-16/h4-9,11H,10,12,19H2,1H3
InChIKeyGEKFEPVLHXSNDV-UHFFFAOYSA-N
XLogP2.72
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,4-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201874
3-[4-[(2,5-difluorophenyl)methoxy]-2-fluorophenyl]prop-2-yn-1-amine
CID 65201829
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[4-methoxy-2-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 115942439
3-[2-[(3,5-difluorophenoxy)methyl]-5-fluorophenyl]prop-2-yn-1-amine
CID 62784135
3-[5-fluoro-2-[(3-fluoro-4-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 107170200
3-[4-methoxy-2-(pyrimidin-4-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 65325195
3-[2-(furan-2-ylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325233
3-[2-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 79183515
N-[[2-(3-aminoprop-1-ynyl)-5-methoxyphenyl]methyl]-N,4-dimethylpentan-2-amine
CID 65325215
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[3-fluoro-5-[(3-methoxyphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79697880

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine (CID 65325186) is 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine is COc1ccc(C#CCN)c(COc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine?
The InChIKey is GEKFEPVLHXSNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-20-17-7-4-13(3-2-10-19)14(11-17)12-21-16-8-5-15(18)6-9-16/h4-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine?
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine has a molecular weight of 285.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 65325186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).