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

C13H21N3O — CID 80505653

IUPAC2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
SMILESCN1CCN(Cc2ccccc2O)C(CN)C1
InChIInChI=1S/C13H21N3O/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17/h2-5,12,17H,6-10,14H2,1H3
InChIKeyKFANVXUSTAIXQL-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.47
Rot. Bonds3

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

2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol (PubChem CID 80505653) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
PubChem CID80505653
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
SMILESCN1CCN(Cc2ccccc2O)C(CN)C1
InChIInChI=1S/C13H21N3O/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17/h2-5,12,17H,6-10,14H2,1H3
InChIKeyKFANVXUSTAIXQL-UHFFFAOYSA-N
XLogP0.47
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.47
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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Related Compounds

[4-methyl-1-[(2-nitrophenyl)methyl]piperazin-2-yl]methanamine
CID 80505308
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]-3-chlorophenol
CID 113277028
4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol
CID 80505171
[1-(1-benzofuran-3-ylmethyl)-4-methylpiperazin-2-yl]methanamine
CID 80703416
[4-methyl-1-[(2-methylquinolin-4-yl)methyl]piperazin-2-yl]methanamine
CID 80503449
[4-methyl-1-[(4-methylphenyl)methyl]piperazin-2-yl]methanamine
CID 80505367
[1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80507086
[1-[(2-chloro-4-fluorophenyl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80506940
[4-methyl-1-(3-phenylpropyl)piperazin-2-yl]methanamine
CID 80504597
[1-[(5-ethylfuran-2-yl)methyl]-4-methylpiperazin-2-yl]methanamine
CID 80504615
[4-methyl-1-[(5-phenyl-1,3-oxazol-2-yl)methyl]piperazin-2-yl]methanamine
CID 80505307
[4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanamine
CID 80504637

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol (CID 80505653) is 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol is CN1CCN(Cc2ccccc2O)C(CN)C1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol?
The InChIKey is KFANVXUSTAIXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-15-6-7-16(12(8-14)10-15)9-11-4-2-3-5-13(11)17/h2-5,12,17H,6-10,14H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol?
2-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]phenol has a molecular weight of 235.33 g/mol, XLogP of 0.47, 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]phenol is sourced from PubChem (CID 80505653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).