3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile

C14H14FN3 — CID 133381669

IUPAC3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile
SMILESCc1cc(N(C)CCC#N)c2cc(F)ccc2n1
InChIInChI=1S/C14H14FN3/c1-10-8-14(18(2)7-3-6-16)12-9-11(15)4-5-13(12)17-10/h4-5,8-9H,3,7H2,1-2H3
InChIKeyRNCQEAVGOAVITA-UHFFFAOYSA-N
MW243.28 g/mol
LogP3.03
Rot. Bonds3

About 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile

3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile (PubChem CID 133381669) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile
PubChem CID133381669
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile
SMILESCc1cc(N(C)CCC#N)c2cc(F)ccc2n1
InChIInChI=1S/C14H14FN3/c1-10-8-14(18(2)7-3-6-16)12-9-11(15)4-5-13(12)17-10/h4-5,8-9H,3,7H2,1-2H3
InChIKeyRNCQEAVGOAVITA-UHFFFAOYSA-N
XLogP3.03
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile (CID 133381669) is 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile is Cc1cc(N(C)CCC#N)c2cc(F)ccc2n1.
What is the InChIKey of 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile?
The InChIKey is RNCQEAVGOAVITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c1-10-8-14(18(2)7-3-6-16)12-9-11(15)4-5-13(12)17-10/h4-5,8-9H,3,7H2,1-2H3.
What are the key properties of 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile?
3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile has a molecular weight of 243.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-2-methylquinolin-4-yl)-methylamino]propanenitrile is sourced from PubChem (CID 133381669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).