4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one

C13H19N3O — CID 64693857

IUPAC4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
SMILESCC(N)c1ccc(N2CCN(C)C(=O)C2)cc1
InChIInChI=1S/C13H19N3O/c1-10(14)11-3-5-12(6-4-11)16-8-7-15(2)13(17)9-16/h3-6,10H,7-9,14H2,1-2H3
InChIKeyBALKAMAITMOJQU-UHFFFAOYSA-N
MW233.32 g/mol
LogP0.98
Rot. Bonds2

About 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one

4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one (PubChem CID 64693857) has the molecular formula C13H19N3O and a molecular weight of 233.32 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
PubChem CID64693857
Molecular FormulaC13H19N3O
Molecular Weight233.32 g/mol
Exact Mass233.15
IUPAC Name4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one
SMILESCC(N)c1ccc(N2CCN(C)C(=O)C2)cc1
InChIInChI=1S/C13H19N3O/c1-10(14)11-3-5-12(6-4-11)16-8-7-15(2)13(17)9-16/h3-6,10H,7-9,14H2,1-2H3
InChIKeyBALKAMAITMOJQU-UHFFFAOYSA-N
XLogP0.98
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(1S)-1-aminoethyl]phenyl]-1-methylpiperazin-2-one
CID 78997047
3-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]butanal
CID 117405171
4-[4-(1-aminoethyl)-2-chlorophenyl]-1-methylpiperazin-2-one
CID 64695306
4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-1-methylpiperazin-2-one
CID 64693226
(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethanamine;dihydrochloride
CID 67403541
4-(4-methyl-3-oxopiperazin-1-yl)benzonitrile
CID 64681400
1-[4-(4-phenylpiperazin-1-yl)phenyl]ethanamine
CID 43188772
4-[4-(aminooxymethyl)phenyl]-1-methylpiperazin-2-one
CID 117342549
1-[4-(azepan-1-yl)phenyl]ethanamine
CID 43188750
N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]formamide
CID 130280941
4-[4-[(dimethylamino)methyl]phenyl]-1-methylpiperazin-2-one
CID 171624506
4-[4-(2-hydroxyethyl)phenyl]-1-methylpiperazin-2-one
CID 117340746

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one (CID 64693857) is 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one is CC(N)c1ccc(N2CCN(C)C(=O)C2)cc1.
What is the InChIKey of 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one?
The InChIKey is BALKAMAITMOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(14)11-3-5-12(6-4-11)16-8-7-15(2)13(17)9-16/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one?
4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one has a molecular weight of 233.32 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)phenyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 64693857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).