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

C14H18FNO — CID 112615990

IUPAC1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
SMILESC#CCCOc1c(F)cccc1CC(N)CC
InChIInChI=1S/C14H18FNO/c1-3-5-9-17-14-11(10-12(16)4-2)7-6-8-13(14)15/h1,6-8,12H,4-5,9-10,16H2,2H3
InChIKeyRRBCOQQLKWFEMH-UHFFFAOYSA-N
MW235.30 g/mol
LogP2.51
Rot. Bonds6

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

1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine (PubChem CID 112615990) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
PubChem CID112615990
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine
SMILESC#CCCOc1c(F)cccc1CC(N)CC
InChIInChI=1S/C14H18FNO/c1-3-5-9-17-14-11(10-12(16)4-2)7-6-8-13(14)15/h1,6-8,12H,4-5,9-10,16H2,2H3
InChIKeyRRBCOQQLKWFEMH-UHFFFAOYSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]butan-2-amine
CID 115958815
1-[3-fluoro-2-[(2-fluorophenyl)methoxy]phenyl]butan-2-amine
CID 115958788
1-[3-fluoro-2-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728472
N-[(2-but-3-ynoxy-3-fluorophenyl)methyl]propan-1-amine
CID 112609711
1-[2-[(2-bromophenyl)methoxy]-3-fluorophenyl]butan-2-amine
CID 115958837
2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
CID 112616003
3-[2-(2-aminobutyl)-6-fluorophenoxy]-2,2-dimethylpropanoic acid
CID 115958830
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742
1-[3-fluoro-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115958778
1-[2-[(2-fluorophenyl)methoxy]-3-methylphenyl]butan-2-amine
CID 115958198
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
1-[3-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]butan-2-amine
CID 115958849

Frequently Asked Questions

What is the IUPAC name of 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine?
The IUPAC name of 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine (CID 112615990) is 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine.
What is the SMILES notation for 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine?
The canonical SMILES for 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine is C#CCCOc1c(F)cccc1CC(N)CC.
What is the InChIKey of 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine?
The InChIKey is RRBCOQQLKWFEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO/c1-3-5-9-17-14-11(10-12(16)4-2)7-6-8-13(14)15/h1,6-8,12H,4-5,9-10,16H2,2H3.
What are the key properties of 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine?
1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine has a molecular weight of 235.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-ynoxy-3-fluorophenyl)butan-2-amine is sourced from PubChem (CID 112615990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).