1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one

C9H17N3O — CID 80504839

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)CC1CN
InChIInChI=1S/C9H17N3O/c1-3-9(13)12-5-4-11(2)7-8(12)6-10/h3,8H,1,4-7,10H2,2H3
InChIKeyLFPRWAMZBVANJU-UHFFFAOYSA-N
MW183.25 g/mol
LogP-0.73
Rot. Bonds2

About 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 80504839) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID80504839
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)CC1CN
InChIInChI=1S/C9H17N3O/c1-3-9(13)12-5-4-11(2)7-8(12)6-10/h3,8H,1,4-7,10H2,2H3
InChIKeyLFPRWAMZBVANJU-UHFFFAOYSA-N
XLogP-0.73
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 96680756
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 80504912
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclobutylmethanone
CID 80505035
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 80504874
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 104872381
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
CID 83137766
2-(aminomethyl)-4-methyl-N-propylpiperazine-1-carboxamide
CID 80504793
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103165065
2-(aminomethyl)-N-butyl-4-methylpiperazine-1-carboxamide
CID 80504975
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylcyclohexyl)methanone
CID 106828078
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one
CID 80505095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one (CID 80504839) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C)CC1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LFPRWAMZBVANJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-3-9(13)12-5-4-11(2)7-8(12)6-10/h3,8H,1,4-7,10H2,2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 80504839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).