3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol

C15H22N2O2 — CID 118731821

IUPAC3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol
SMILESC=CCc1cc(O)c(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2/c1-3-4-12-9-13(15(19)14(18)10-12)11-17-7-5-16(2)6-8-17/h3,9-10,18-19H,1,4-8,11H2,2H3
InChIKeyYNJKECSCQFXWIS-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.57
Rot. Bonds4

About 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol

3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol (PubChem CID 118731821) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol.

Molecular Properties

Compound Name3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol
PubChem CID118731821
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol
SMILESC=CCc1cc(O)c(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C15H22N2O2/c1-3-4-12-9-13(15(19)14(18)10-12)11-17-7-5-16(2)6-8-17/h3,9-10,18-19H,1,4-8,11H2,2H3
InChIKeyYNJKECSCQFXWIS-UHFFFAOYSA-N
XLogP1.57
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol?
The IUPAC name of 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol (CID 118731821) is 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol.
What is the SMILES notation for 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol?
The canonical SMILES for 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol is C=CCc1cc(O)c(O)c(CN2CCN(C)CC2)c1.
What is the InChIKey of 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol?
The InChIKey is YNJKECSCQFXWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-12-9-13(15(19)14(18)10-12)11-17-7-5-16(2)6-8-17/h3,9-10,18-19H,1,4-8,11H2,2H3.
What are the key properties of 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol?
3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol has a molecular weight of 262.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperazin-1-yl)methyl]-5-prop-2-enylbenzene-1,2-diol is sourced from PubChem (CID 118731821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).