2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol

C13H20ClN3O — CID 113277028

IUPAC2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
SMILESCN1CCN(Cc2c(O)cccc2Cl)C(CN)C1
InChIInChI=1S/C13H20ClN3O/c1-16-5-6-17(10(7-15)8-16)9-11-12(14)3-2-4-13(11)18/h2-4,10,18H,5-9,15H2,1H3
InChIKeyCHBYXLUDEPBFIR-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.12
Rot. Bonds3

About 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol

2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol (PubChem CID 113277028) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
PubChem CID113277028
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
SMILESCN1CCN(Cc2c(O)cccc2Cl)C(CN)C1
InChIInChI=1S/C13H20ClN3O/c1-16-5-6-17(10(7-15)8-16)9-11-12(14)3-2-4-13(11)18/h2-4,10,18H,5-9,15H2,1H3
InChIKeyCHBYXLUDEPBFIR-UHFFFAOYSA-N
XLogP1.12
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol?
The IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol (CID 113277028) is 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol?
The canonical SMILES for 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol is CN1CCN(Cc2c(O)cccc2Cl)C(CN)C1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol?
The InChIKey is CHBYXLUDEPBFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-16-5-6-17(10(7-15)8-16)9-11-12(14)3-2-4-13(11)18/h2-4,10,18H,5-9,15H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol?
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol has a molecular weight of 269.78 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol is sourced from PubChem (CID 113277028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).