3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one

C16H22N4O — CID 62940662

IUPAC3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(C)Cc2cccc(CN)c2)c1=O
InChIInChI=1S/C16H22N4O/c1-12(2)20-8-7-18-15(16(20)21)19(3)11-14-6-4-5-13(9-14)10-17/h4-9,12H,10-11,17H2,1-3H3
InChIKeyWTKSJABEADXBRE-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.92
Rot. Bonds5

About 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one

3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one (PubChem CID 62940662) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one
PubChem CID62940662
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(N(C)Cc2cccc(CN)c2)c1=O
InChIInChI=1S/C16H22N4O/c1-12(2)20-8-7-18-15(16(20)21)19(3)11-14-6-4-5-13(9-14)10-17/h4-9,12H,10-11,17H2,1-3H3
InChIKeyWTKSJABEADXBRE-UHFFFAOYSA-N
XLogP1.92
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one (CID 62940662) is 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(N(C)Cc2cccc(CN)c2)c1=O.
What is the InChIKey of 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is WTKSJABEADXBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12(2)20-8-7-18-15(16(20)21)19(3)11-14-6-4-5-13(9-14)10-17/h4-9,12H,10-11,17H2,1-3H3.
What are the key properties of 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one?
3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 286.38 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(aminomethyl)phenyl]methyl-methylamino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 62940662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).