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

C16H25N3O — CID 80504911

IUPAC1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C)CC1CN)c1ccccc1
InChIInChI=1S/C16H25N3O/c1-3-15(13-7-5-4-6-8-13)16(20)19-10-9-18(2)12-14(19)11-17/h4-8,14-15H,3,9-12,17H2,1-2H3
InChIKeyOBHYNQWBSYGXHW-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.28
Rot. Bonds4

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

1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 80504911) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one
PubChem CID80504911
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCN(C)CC1CN)c1ccccc1
InChIInChI=1S/C16H25N3O/c1-3-15(13-7-5-4-6-8-13)16(20)19-10-9-18(2)12-14(19)11-17/h4-8,14-15H,3,9-12,17H2,1-2H3
InChIKeyOBHYNQWBSYGXHW-UHFFFAOYSA-N
XLogP1.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-2-phenylbutan-1-one
CID 103352210
1-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120613580
1-(3-aminoazetidin-1-yl)-2-phenylbutan-1-one
CID 63753267
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
1-[3-(bromomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 80667782
1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119595885
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 120607621
3-[1-(2-phenylbutanoyl)piperidin-2-yl]propanoic acid
CID 120606666
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 80504803
1-[2-(3-chloropropyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 63396407
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one (CID 80504911) is 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCN(C)CC1CN)c1ccccc1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is OBHYNQWBSYGXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-3-15(13-7-5-4-6-8-13)16(20)19-10-9-18(2)12-14(19)11-17/h4-8,14-15H,3,9-12,17H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one?
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.28, 4 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]-2-phenylbutan-1-one is sourced from PubChem (CID 80504911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).