1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one

C8H16N4O — CID 167512624

IUPAC1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(NC)N1C
InChIInChI=1S/C8H16N4O/c1-4-8(13)11-6-5-7-12(9-2)10(11)3/h4,9H,1,5-7H2,2-3H3
InChIKeyRHLQBGJOKHFCNC-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.40
Rot. Bonds2

About 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one

1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one (PubChem CID 167512624) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one
PubChem CID167512624
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCN(NC)N1C
InChIInChI=1S/C8H16N4O/c1-4-8(13)11-6-5-7-12(9-2)10(11)3/h4,9H,1,5-7H2,2-3H3
InChIKeyRHLQBGJOKHFCNC-UHFFFAOYSA-N
XLogP-0.40
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N,N-trimethylamino-N-acryloylaminopropylammonium chloride
CID 129761757
1-(Triazinan-1-yl)prop-2-en-1-one
CID 21646164
N'-butyl-N-ethylprop-2-enehydrazide
CID 87503828
N-butyl-N'-ethylprop-2-enehydrazide
CID 87503885
N,N'-dipropylprop-2-enehydrazide
CID 87503938
N-butyl-N'-propylprop-2-enehydrazide
CID 87503943
N'-butyl-N-propylprop-2-enehydrazide
CID 87503957
N'-methyl-N-propylprop-2-enehydrazide
CID 87504051
N-ethyl-N'-propylprop-2-enehydrazide
CID 87504090
N-butyl-N'-methylprop-2-enehydrazide
CID 87504600
N'-ethyl-N-propylprop-2-enehydrazide
CID 87504958
N,N'-dibutylprop-2-enehydrazide
CID 87505028

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one (CID 167512624) is 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCN(NC)N1C.
What is the InChIKey of 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one?
The InChIKey is RHLQBGJOKHFCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-4-8(13)11-6-5-7-12(9-2)10(11)3/h4,9H,1,5-7H2,2-3H3.
What are the key properties of 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one?
1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one has a molecular weight of 184.24 g/mol, XLogP of -0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167512624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).