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

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

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

Launch Full Analysis

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).