2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

C17H16FNO — CID 28968124

IUPAC2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1cc(C)ccc1F
InChIInChI=1S/C17H16FNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-13(2)8-9-15(16)18/h1,4-9,11,19H,10,12H2,2H3
InChIKeyQTYNOBSYUHGKQJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.76
Rot. Bonds5

About 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline

2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 28968124) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID28968124
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1ccccc1CNc1cc(C)ccc1F
InChIInChI=1S/C17H16FNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-13(2)8-9-15(16)18/h1,4-9,11,19H,10,12H2,2H3
InChIKeyQTYNOBSYUHGKQJ-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.76
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

2-[2-[(2-fluoro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772247
2-bromo-5-fluoro-N-[(2-prop-2-ynoxyphenyl)methyl]aniline
CID 107632860
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-5-methylaniline
CID 82745223
N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-ethylaniline
CID 126122492
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
2-[(2-prop-2-ynoxyphenyl)methylamino]benzonitrile
CID 28615865
2-fluoro-5-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43772755
methyl 2-[(2-fluoro-5-methylanilino)methyl]benzoate
CID 43772733
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline (CID 28968124) is 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1ccccc1CNc1cc(C)ccc1F.
What is the InChIKey of 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is QTYNOBSYUHGKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-13(2)8-9-15(16)18/h1,4-9,11,19H,10,12H2,2H3.
What are the key properties of 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline?
2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 269.32 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 28968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).