3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one

C14H18N4O — CID 55243735

IUPAC3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Nc2cccc(CN)c2)c1=O
InChIInChI=1S/C14H18N4O/c1-10(2)18-7-6-16-13(14(18)19)17-12-5-3-4-11(8-12)9-15/h3-8,10H,9,15H2,1-2H3,(H,16,17)
InChIKeyWOWJQILOSINHMO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.03
Rot. Bonds4

About 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one

3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one (PubChem CID 55243735) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one
PubChem CID55243735
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one
SMILESCC(C)n1ccnc(Nc2cccc(CN)c2)c1=O
InChIInChI=1S/C14H18N4O/c1-10(2)18-7-6-16-13(14(18)19)17-12-5-3-4-11(8-12)9-15/h3-8,10H,9,15H2,1-2H3,(H,16,17)
InChIKeyWOWJQILOSINHMO-UHFFFAOYSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one (CID 55243735) is 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one is CC(C)n1ccnc(Nc2cccc(CN)c2)c1=O.
What is the InChIKey of 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one?
The InChIKey is WOWJQILOSINHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-10(2)18-7-6-16-13(14(18)19)17-12-5-3-4-11(8-12)9-15/h3-8,10H,9,15H2,1-2H3,(H,16,17).
What are the key properties of 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one?
3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 55243735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).