[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone

C13H19N3O3 — CID 114345098

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCN1CCN(C(=O)c2cccc(O)c2O)C(CN)C1
InChIInChI=1S/C13H19N3O3/c1-15-5-6-16(9(7-14)8-15)13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8,14H2,1H3
InChIKeyUBCCJVDXXVVRFI-UHFFFAOYSA-N
MW265.31 g/mol
LogP-0.19
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 114345098) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID114345098
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCN1CCN(C(=O)c2cccc(O)c2O)C(CN)C1
InChIInChI=1S/C13H19N3O3/c1-15-5-6-16(9(7-14)8-15)13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8,14H2,1H3
InChIKeyUBCCJVDXXVVRFI-UHFFFAOYSA-N
XLogP-0.19
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
CID 80504854
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 104872380
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80503914
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 80504066
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,4-dichlorophenyl)methanone
CID 80504367
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 80504286
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 80504536
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(4-methylthiophen-3-yl)methanone
CID 80504806
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 80504889
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 80504849
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80504899
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 80504005

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone (CID 114345098) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone is CN1CCN(C(=O)c2cccc(O)c2O)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is UBCCJVDXXVVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15-5-6-16(9(7-14)8-15)13(19)10-3-2-4-11(17)12(10)18/h2-4,9,17-18H,5-8,14H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 265.31 g/mol, XLogP of -0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114345098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).