1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one

C12H25N3O2 — CID 80505095

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCN(C)CC1CN
InChIInChI=1S/C12H25N3O2/c1-3-7-17-8-4-12(16)15-6-5-14(2)10-11(15)9-13/h11H,3-10,13H2,1-2H3
InChIKeyQSYOUQVGVAJTJD-UHFFFAOYSA-N
MW243.35 g/mol
LogP-0.10
Rot. Bonds6

About 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one (PubChem CID 80505095) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one
PubChem CID80505095
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1CCN(C)CC1CN
InChIInChI=1S/C12H25N3O2/c1-3-7-17-8-4-12(16)15-6-5-14(2)10-11(15)9-13/h11H,3-10,13H2,1-2H3
InChIKeyQSYOUQVGVAJTJD-UHFFFAOYSA-N
XLogP-0.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(3-ethoxycyclobutyl)ethanone
CID 103165065
2-(aminomethyl)-4-methyl-N-propylpiperazine-1-carboxamide
CID 80504793
2-(aminomethyl)-N-butyl-4-methylpiperazine-1-carboxamide
CID 80504975
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 80504875
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-propoxypropan-1-one
CID 103975895
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
CID 83137766
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 80504912
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclobutylmethanone
CID 80505035
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(furan-2-yl)propan-1-one
CID 80505042
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 104872381

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one (CID 80505095) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one is CCCOCCC(=O)N1CCN(C)CC1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one?
The InChIKey is QSYOUQVGVAJTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-3-7-17-8-4-12(16)15-6-5-14(2)10-11(15)9-13/h11H,3-10,13H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one has a molecular weight of 243.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-propoxypropan-1-one is sourced from PubChem (CID 80505095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).