4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C15H14FN3O — CID 79799520

IUPAC4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(CCN)nc2)c(F)c1
InChIInChI=1S/C15H14FN3O/c16-15-7-11(8-18)1-2-12(15)10-20-14-4-3-13(5-6-17)19-9-14/h1-4,7,9H,5-6,10,17H2
InChIKeyICXJLMJZFZKMRZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.17
Rot. Bonds5

About 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 79799520) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID79799520
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2ccc(CCN)nc2)c(F)c1
InChIInChI=1S/C15H14FN3O/c16-15-7-11(8-18)1-2-12(15)10-20-14-4-3-13(5-6-17)19-9-14/h1-4,7,9H,5-6,10,17H2
InChIKeyICXJLMJZFZKMRZ-UHFFFAOYSA-N
XLogP2.17
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 79799520) is 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2ccc(CCN)nc2)c(F)c1.
What is the InChIKey of 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is ICXJLMJZFZKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-15-7-11(8-18)1-2-12(15)10-20-14-4-3-13(5-6-17)19-9-14/h1-4,7,9H,5-6,10,17H2.
What are the key properties of 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 271.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-aminoethyl)-3-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 79799520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).