3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

C17H16FNO — CID 60801205

IUPAC3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccc(F)cc2)c(C#CCN)c1
InChIInChI=1S/C17H16FNO/c1-13-4-9-17(15(11-13)3-2-10-19)20-12-14-5-7-16(18)8-6-14/h4-9,11H,10,12,19H2,1H3
InChIKeyBWJXNYSDEUSBIR-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.02
Rot. Bonds3

About 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine

3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (PubChem CID 60801205) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
PubChem CID60801205
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccc(F)cc2)c(C#CCN)c1
InChIInChI=1S/C17H16FNO/c1-13-4-9-17(15(11-13)3-2-10-19)20-12-14-5-7-16(18)8-6-14/h4-9,11H,10,12,19H2,1H3
InChIKeyBWJXNYSDEUSBIR-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
4-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]but-3-yn-1-ol
CID 60800953
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 54923523
3-[5-fluoro-2-[(4-methoxyphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801672
3-[2-[(2,5-dimethylphenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 61482091
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluorophenyl]prop-2-yn-1-amine
CID 107885421
3-[2-[(3-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 102858082
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
2-(3-chloroprop-1-ynyl)-4-fluoro-1-[(4-fluorophenyl)methoxy]benzene
CID 60802239

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine (CID 60801205) is 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is Cc1ccc(OCc2ccc(F)cc2)c(C#CCN)c1.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
The InChIKey is BWJXNYSDEUSBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-13-4-9-17(15(11-13)3-2-10-19)20-12-14-5-7-16(18)8-6-14/h4-9,11H,10,12,19H2,1H3.
What are the key properties of 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine?
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine has a molecular weight of 269.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine is sourced from PubChem (CID 60801205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).