4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one

C15H22ClN3O — CID 102663048

IUPAC4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(CN)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C15H22ClN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-5-4-11(9-17)8-13(12)16/h4-5,8H,6-7,9-10,17H2,1-3H3
InChIKeyOEDDPYMRXNZRJZ-UHFFFAOYSA-N
MW295.81 g/mol
LogP1.85
Rot. Bonds3

About 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one

4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one (PubChem CID 102663048) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one
PubChem CID102663048
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one
SMILESCN1CCN(Cc2ccc(CN)cc2Cl)C(C)(C)C1=O
InChIInChI=1S/C15H22ClN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-5-4-11(9-17)8-13(12)16/h4-5,8H,6-7,9-10,17H2,1-3H3
InChIKeyOEDDPYMRXNZRJZ-UHFFFAOYSA-N
XLogP1.85
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-3,3-dimethylpiperazin-2-one
CID 102662978
[3-chloro-4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 102662930
4-[(2-chloropyrimidin-4-yl)methyl]-1,3,3-trimethylpiperazin-2-one
CID 112751149
4-[2-chloro-4-(hydroxymethyl)phenyl]-1,3,3-trimethylpiperazin-2-one
CID 81152042
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]pyridin-4-one
CID 102663276
[3-chloro-4-(thiomorpholin-4-ylmethyl)phenyl]methanamine
CID 102662746
[3-chloro-4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]phenyl]methanamine
CID 107453592
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
3-[[4-(aminomethyl)-2-chlorophenyl]methyl]imidazolidine-2,4-dione
CID 102663211
4-fluoro-2-[(2,2,4-trimethyl-3-oxopiperazin-1-yl)methyl]benzonitrile
CID 103760889
[3-chloro-4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 102662791
1-[[4-(aminomethyl)-2-chlorophenyl]methyl]-3-methylpyridin-2-one
CID 102663284

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one?
The IUPAC name of 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one (CID 102663048) is 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one?
The canonical SMILES for 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one is CN1CCN(Cc2ccc(CN)cc2Cl)C(C)(C)C1=O.
What is the InChIKey of 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one?
The InChIKey is OEDDPYMRXNZRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-15(2)14(20)18(3)6-7-19(15)10-12-5-4-11(9-17)8-13(12)16/h4-5,8H,6-7,9-10,17H2,1-3H3.
What are the key properties of 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one?
4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one has a molecular weight of 295.81 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1,3,3-trimethylpiperazin-2-one is sourced from PubChem (CID 102663048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).