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

C13H25N3O2 — CID 80504875

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCN1CCN(C(=O)CCC2CCCO2)C(CN)C1
InChIInChI=1S/C13H25N3O2/c1-15-6-7-16(11(9-14)10-15)13(17)5-4-12-3-2-8-18-12/h11-12H,2-10,14H2,1H3
InChIKeySWOWPARCLSFDMW-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.05
Rot. Bonds4

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

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one (PubChem CID 80504875) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
PubChem CID80504875
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
SMILESCN1CCN(C(=O)CCC2CCCO2)C(CN)C1
InChIInChI=1S/C13H25N3O2/c1-15-6-7-16(11(9-14)10-15)13(17)5-4-12-3-2-8-18-12/h11-12H,2-10,14H2,1H3
InChIKeySWOWPARCLSFDMW-UHFFFAOYSA-N
XLogP0.05
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 80505057
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160742
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one;hydrochloride
CID 119649777
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65160190
1-[2-(2-chloroethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159753
3-[1-[3-(oxolan-2-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 62217111
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951763
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-1-one
CID 119631117
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
(2S)-1-[3-(oxolan-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136843

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one (CID 80504875) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one is CN1CCN(C(=O)CCC2CCCO2)C(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one?
The InChIKey is SWOWPARCLSFDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-15-6-7-16(11(9-14)10-15)13(17)5-4-12-3-2-8-18-12/h11-12H,2-10,14H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-3-(oxolan-2-yl)propan-1-one has a molecular weight of 255.36 g/mol, XLogP of 0.05, 4 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-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 80504875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).