1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine

C13H16FNO — CID 112615813

IUPAC1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine
SMILESCC#CCOc1c(F)cccc1CC(C)N
InChIInChI=1S/C13H16FNO/c1-3-4-8-16-13-11(9-10(2)15)6-5-7-12(13)14/h5-7,10H,8-9,15H2,1-2H3
InChIKeyNBPILZJIPSHELZ-UHFFFAOYSA-N
MW221.27 g/mol
LogP2.12
Rot. Bonds4

About 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine

1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine (PubChem CID 112615813) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine
PubChem CID112615813
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine
SMILESCC#CCOc1c(F)cccc1CC(C)N
InChIInChI=1S/C13H16FNO/c1-3-4-8-16-13-11(9-10(2)15)6-5-7-12(13)14/h5-7,10H,8-9,15H2,1-2H3
InChIKeyNBPILZJIPSHELZ-UHFFFAOYSA-N
XLogP2.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.12
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-aminopropyl)-6-fluorophenoxy]acetonitrile
CID 112615861
1-[3-fluoro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615799
1-[3-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 115958647
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
1-[2-[3-(dimethylamino)propoxy]-3-fluorophenyl]propan-2-amine
CID 114526348
1-[3-fluoro-2-(2-phenylethoxy)phenyl]propan-2-amine
CID 115958617
1-[2-[(2,4-difluorophenyl)methoxy]-3-fluorophenyl]propan-2-amine
CID 115958685
1-[3-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 112615879
4-[2-(2-aminopropyl)-6-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 112615925
1-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-fluorophenyl]propan-2-amine
CID 114857545
1-[3-fluoro-2-(thiophen-2-ylmethoxy)phenyl]propan-2-amine
CID 112615919
1-(3-fluoro-2-pentan-2-yloxyphenyl)propan-2-amine
CID 114012797

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine?
The IUPAC name of 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine (CID 112615813) is 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine?
The canonical SMILES for 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine is CC#CCOc1c(F)cccc1CC(C)N.
What is the InChIKey of 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine?
The InChIKey is NBPILZJIPSHELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-3-4-8-16-13-11(9-10(2)15)6-5-7-12(13)14/h5-7,10H,8-9,15H2,1-2H3.
What are the key properties of 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine?
1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine has a molecular weight of 221.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-2-ynoxy-3-fluorophenyl)propan-2-amine is sourced from PubChem (CID 112615813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).