1-[3-(methylamino)propyl]-1,3-diazinan-2-one

C8H17N3O — CID 58398139

IUPAC1-[3-(methylamino)propyl]-1,3-diazinan-2-one
SMILESCNCCCN1CCCNC1=O
InChIInChI=1S/C8H17N3O/c1-9-4-2-6-11-7-3-5-10-8(11)12/h9H,2-7H2,1H3,(H,10,12)
InChIKeyHKUMKIRVEKPCQV-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.01
Rot. Bonds4

About 1-[3-(methylamino)propyl]-1,3-diazinan-2-one

1-[3-(methylamino)propyl]-1,3-diazinan-2-one (PubChem CID 58398139) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-1,3-diazinan-2-one
PubChem CID58398139
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1-[3-(methylamino)propyl]-1,3-diazinan-2-one
SMILESCNCCCN1CCCNC1=O
InChIInChI=1S/C8H17N3O/c1-9-4-2-6-11-7-3-5-10-8(11)12/h9H,2-7H2,1H3,(H,10,12)
InChIKeyHKUMKIRVEKPCQV-UHFFFAOYSA-N
XLogP0.01
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-1,3-diazinan-2-one?
The IUPAC name of 1-[3-(methylamino)propyl]-1,3-diazinan-2-one (CID 58398139) is 1-[3-(methylamino)propyl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[3-(methylamino)propyl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[3-(methylamino)propyl]-1,3-diazinan-2-one is CNCCCN1CCCNC1=O.
What is the InChIKey of 1-[3-(methylamino)propyl]-1,3-diazinan-2-one?
The InChIKey is HKUMKIRVEKPCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-9-4-2-6-11-7-3-5-10-8(11)12/h9H,2-7H2,1H3,(H,10,12).
What are the key properties of 1-[3-(methylamino)propyl]-1,3-diazinan-2-one?
1-[3-(methylamino)propyl]-1,3-diazinan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-1,3-diazinan-2-one is sourced from PubChem (CID 58398139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).