4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one

C13H19N3O — CID 105493247

IUPAC4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one
SMILESCN1CCC(C)(c2ccccc2CN)NC1=O
InChIInChI=1S/C13H19N3O/c1-13(7-8-16(2)12(17)15-13)11-6-4-3-5-10(11)9-14/h3-6H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyBCKUHPNODFQRBT-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.41
Rot. Bonds2

About 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one

4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one (PubChem CID 105493247) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one
PubChem CID105493247
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one
SMILESCN1CCC(C)(c2ccccc2CN)NC1=O
InChIInChI=1S/C13H19N3O/c1-13(7-8-16(2)12(17)15-13)11-6-4-3-5-10(11)9-14/h3-6H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyBCKUHPNODFQRBT-UHFFFAOYSA-N
XLogP1.41
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one (CID 105493247) is 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one is CN1CCC(C)(c2ccccc2CN)NC1=O.
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one?
The InChIKey is BCKUHPNODFQRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(7-8-16(2)12(17)15-13)11-6-4-3-5-10(11)9-14/h3-6H,7-9,14H2,1-2H3,(H,15,17).
What are the key properties of 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one?
4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-1,4-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 105493247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).