3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine

C17H16FNO2 — CID 60801672

IUPAC3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(COc2ccc(F)cc2C#CCN)cc1
InChIInChI=1S/C17H16FNO2/c1-20-16-7-4-13(5-8-16)12-21-17-9-6-15(18)11-14(17)3-2-10-19/h4-9,11H,10,12,19H2,1H3
InChIKeyLERXOGLLRANTOH-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.72
Rot. Bonds4

About 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine

3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine (PubChem CID 60801672) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
PubChem CID60801672
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(COc2ccc(F)cc2C#CCN)cc1
InChIInChI=1S/C17H16FNO2/c1-20-16-7-4-13(5-8-16)12-21-17-9-6-15(18)11-14(17)3-2-10-19/h4-9,11H,10,12,19H2,1H3
InChIKeyLERXOGLLRANTOH-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-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 107885421
5-fluoro-2-[(4-methoxyphenyl)methoxy]aniline
CID 19627149
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239
3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
3-[2-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]prop-2-yn-1-amine
CID 65325186
1-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]propan-2-amine
CID 107700785
3-[2-(3-ethoxypropoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 65181168

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine (CID 60801672) is 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine is COc1ccc(COc2ccc(F)cc2C#CCN)cc1.
What is the InChIKey of 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is LERXOGLLRANTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-20-16-7-4-13(5-8-16)12-21-17-9-6-15(18)11-14(17)3-2-10-19/h4-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine?
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]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-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60801672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).