2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one

C12H25N3O — CID 63609215

IUPAC2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
SMILESCCC(CN)C(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C12H25N3O/c1-5-10(8-13)11(16)15-7-6-14(4)12(2,3)9-15/h10H,5-9,13H2,1-4H3
InChIKeyCRQBIOVMIQYPBY-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.52
Rot. Bonds3

About 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one

2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one (PubChem CID 63609215) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
PubChem CID63609215
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
SMILESCCC(CN)C(=O)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C12H25N3O/c1-5-10(8-13)11(16)15-7-6-14(4)12(2,3)9-15/h10H,5-9,13H2,1-4H3
InChIKeyCRQBIOVMIQYPBY-UHFFFAOYSA-N
XLogP0.52
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-(3,3,4-trimethylpiperazin-1-yl)pentan-1-one
CID 63634228
(2R)-2-amino-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 79013019
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
CID 65228066
1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
2-(aminomethyl)-1-(3-methoxy-3-methylpiperidin-1-yl)butan-1-one
CID 107391572
2-(aminomethyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butan-1-one
CID 65229983
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227500
2-[4-[2-(aminomethyl)butanoyl]-1,4-diazepan-1-yl]acetic acid
CID 65228581
2-[1-(aminomethyl)cyclobutyl]-1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 81168595
2-(aminomethyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 107217153
(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 63614221
5-amino-1-(3,3,4-trimethylpiperazin-1-yl)hexan-1-one
CID 82851488

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one (CID 63609215) is 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one is CCC(CN)C(=O)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
The InChIKey is CRQBIOVMIQYPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-5-10(8-13)11(16)15-7-6-14(4)12(2,3)9-15/h10H,5-9,13H2,1-4H3.
What are the key properties of 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one?
2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one has a molecular weight of 227.35 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 63609215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).