3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one

C16H22N4O — CID 62951201

IUPAC3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2ccccc2CN)c1=O
InChIInChI=1S/C16H22N4O/c1-16(2,3)20-9-8-18-14(15(20)21)19-11-13-7-5-4-6-12(13)10-17/h4-9H,10-11,17H2,1-3H3,(H,18,19)
InChIKeyWTYTZDMPXRUMHI-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.07
Rot. Bonds4

About 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one

3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one (PubChem CID 62951201) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one.

Molecular Properties

Compound Name3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one
PubChem CID62951201
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one
SMILESCC(C)(C)n1ccnc(NCc2ccccc2CN)c1=O
InChIInChI=1S/C16H22N4O/c1-16(2,3)20-9-8-18-14(15(20)21)19-11-13-7-5-4-6-12(13)10-17/h4-9H,10-11,17H2,1-3H3,(H,18,19)
InChIKeyWTYTZDMPXRUMHI-UHFFFAOYSA-N
XLogP2.07
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-aminophenyl)methylamino]-1-tert-butylpyrazin-2-one
CID 62929541
1-tert-butyl-3-[[3-(chloromethyl)phenyl]methylamino]pyrazin-2-one
CID 65028436
3-[(1-amino-2-methylpropan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 63194330
1-tert-butyl-3-(3-phenylpropylamino)pyrazin-2-one
CID 62938464
1-tert-butyl-3-(2,2,2-trifluoroethylamino)pyrazin-2-one
CID 62938433
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-N,N-dimethylacetamide
CID 62938265
3-[(1-amino-2-methylbutan-2-yl)amino]-1-tert-butylpyrazin-2-one
CID 64549067
3-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]propanamide
CID 62940899
1-methyl-3-[(2-methylphenyl)methylamino]pyrazin-2-one
CID 62938866
3-[(2-aminophenyl)methylamino]-1-ethylpyrazin-2-one
CID 55157194
methyl 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]acetate
CID 62938610
3-[3-(2-aminoethoxy)propylamino]-1-tert-butylpyrazin-2-one
CID 106308349

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one?
The IUPAC name of 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one (CID 62951201) is 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one.
What is the SMILES notation for 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one?
The canonical SMILES for 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one is CC(C)(C)n1ccnc(NCc2ccccc2CN)c1=O.
What is the InChIKey of 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one?
The InChIKey is WTYTZDMPXRUMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-16(2,3)20-9-8-18-14(15(20)21)19-11-13-7-5-4-6-12(13)10-17/h4-9H,10-11,17H2,1-3H3,(H,18,19).
What are the key properties of 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one?
3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one has a molecular weight of 286.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)phenyl]methylamino]-1-tert-butylpyrazin-2-one is sourced from PubChem (CID 62951201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).