3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine

C17H16FNO — CID 64855433

IUPAC3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(F)c(OCc2cccc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO/c1-13-7-8-16(18)17(10-13)20-12-15-5-2-4-14(11-15)6-3-9-19/h2,4-5,7-8,10-11H,9,12,19H2,1H3
InChIKeyWMBCBDXKOFEXQH-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.02
Rot. Bonds3

About 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 64855433) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID64855433
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCc1ccc(F)c(OCc2cccc(C#CCN)c2)c1
InChIInChI=1S/C17H16FNO/c1-13-7-8-16(18)17(10-13)20-12-15-5-2-4-14(11-15)6-3-9-19/h2,4-5,7-8,10-11H,9,12,19H2,1H3
InChIKeyWMBCBDXKOFEXQH-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-[3-[(2,3-difluorophenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 63037141
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]boronic acid
CID 64855051
3-[3-[(3-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 55025222
3-[3-[(2-fluorophenyl)methoxymethyl]phenyl]prop-2-yn-1-amine
CID 63934930
3-[3-fluoro-5-[(3-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine
CID 79706453
3-[(2-fluoro-5-methylphenoxy)methyl]benzenecarboximidamide
CID 64853652
[2-fluoro-3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]methanamine
CID 107114161
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
3-[3-[(2-chlorophenyl)methoxy]-4-fluorophenyl]prop-2-yn-1-amine
CID 114675739
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 64855433) is 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is Cc1ccc(F)c(OCc2cccc(C#CCN)c2)c1.
What is the InChIKey of 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is WMBCBDXKOFEXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-13-7-8-16(18)17(10-13)20-12-15-5-2-4-14(11-15)6-3-9-19/h2,4-5,7-8,10-11H,9,12,19H2,1H3.
What are the key properties of 3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]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-[3-[(2-fluoro-5-methylphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 64855433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).