1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one

C12H17N3O — CID 105474458

IUPAC1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one
SMILESCC1(C)CCN(c2ccccc2N)C(=O)N1
InChIInChI=1S/C12H17N3O/c1-12(2)7-8-15(11(16)14-12)10-6-4-3-5-9(10)13/h3-6H,7-8,13H2,1-2H3,(H,14,16)
InChIKeyQCKTYIVNZRTIOQ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.97
Rot. Bonds1

About 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one

1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one (PubChem CID 105474458) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one
PubChem CID105474458
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one
SMILESCC1(C)CCN(c2ccccc2N)C(=O)N1
InChIInChI=1S/C12H17N3O/c1-12(2)7-8-15(11(16)14-12)10-6-4-3-5-9(10)13/h3-6H,7-8,13H2,1-2H3,(H,14,16)
InChIKeyQCKTYIVNZRTIOQ-UHFFFAOYSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one (CID 105474458) is 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one is CC1(C)CCN(c2ccccc2N)C(=O)N1.
What is the InChIKey of 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one?
The InChIKey is QCKTYIVNZRTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2)7-8-15(11(16)14-12)10-6-4-3-5-9(10)13/h3-6H,7-8,13H2,1-2H3,(H,14,16).
What are the key properties of 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one?
1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one has a molecular weight of 219.29 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-4,4-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 105474458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).