4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one

C12H17N3O — CID 102813996

IUPAC4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1cccc(CN)c1
InChIInChI=1S/C12H17N3O/c1-9-12(16)14-5-6-15(9)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16)
InChIKeyJCNBXICMWLJYRV-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.47
Rot. Bonds2

About 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one

4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one (PubChem CID 102813996) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one
PubChem CID102813996
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1cccc(CN)c1
InChIInChI=1S/C12H17N3O/c1-9-12(16)14-5-6-15(9)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16)
InChIKeyJCNBXICMWLJYRV-UHFFFAOYSA-N
XLogP0.47
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(aminomethyl)-2-pyridinyl]-3-methylpiperazin-2-one
CID 63595218
4-[4-(aminomethyl)-2-fluorophenyl]-3-methylpiperazin-2-one
CID 63595562
4-[[3-(aminomethyl)phenyl]methylsulfonyl]-3-methylpiperazin-2-one
CID 63607027
[3-(2-ethylpiperazin-1-yl)phenyl]methanamine
CID 174498888
[3-(3-methylmorpholin-4-yl)phenyl]methanamine
CID 102813467
2-[4-[3-(aminomethyl)phenyl]-3-methylpiperazin-1-yl]acetamide
CID 174464780
2-chloro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 114064213
3-methyl-4-[2-(propylamino)-4-pyridinyl]piperazin-2-one
CID 113367834
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
(3-piperazin-1-ylphenyl)methanamine
CID 83775094
(3S)-4-benzyl-3-methylpiperazin-2-one
CID 129362839
3-[3-(aminomethyl)phenyl]-5-propyl-1,3-diazinane-2,4-dione
CID 80578813

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one (CID 102813996) is 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1cccc(CN)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one?
The InChIKey is JCNBXICMWLJYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-9-12(16)14-5-6-15(9)11-4-2-3-10(7-11)8-13/h2-4,7,9H,5-6,8,13H2,1H3,(H,14,16).
What are the key properties of 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one?
4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one has a molecular weight of 219.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 102813996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).