4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol

C17H21NO3 — CID 103953167

IUPAC4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol
SMILESCC(C)(CNCc1ccc(O)c(O)c1O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-17(2,13-6-4-3-5-7-13)11-18-10-12-8-9-14(19)16(21)15(12)20/h3-9,18-21H,10-11H2,1-2H3
InChIKeyUNLITPRTFFSBON-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.87
Rot. Bonds5

About 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol

4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol (PubChem CID 103953167) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol
PubChem CID103953167
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol
SMILESCC(C)(CNCc1ccc(O)c(O)c1O)c1ccccc1
InChIInChI=1S/C17H21NO3/c1-17(2,13-6-4-3-5-7-13)11-18-10-12-8-9-14(19)16(21)15(12)20/h3-9,18-21H,10-11H2,1-2H3
InChIKeyUNLITPRTFFSBON-UHFFFAOYSA-N
XLogP2.87
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.87
H-Bond Donors ≤ 54
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'}

Analyze 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
CID 61318092
4-methyl-2-[[(2-methyl-2-phenylpropyl)amino]methyl]phenol
CID 63324952
N-[(2,3-dichlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63451747
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
5-methyl-4-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 103240937
N-[(4-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 55193502
2-[[(2,2-difluoro-2-phenylethyl)amino]methyl]phenol
CID 114332065
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
2,3-dimethyl-1-[(2-methyl-2-phenylpropyl)amino]butan-2-ol
CID 115899639
3,3-dimethyl-1-[(2-methyl-2-phenylpropyl)amino]butan-2-ol
CID 113350453
5-[[(2-methyl-2-phenylpropyl)amino]methyl]furan-2-carboxylic acid
CID 63317709

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol (CID 103953167) is 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol is CC(C)(CNCc1ccc(O)c(O)c1O)c1ccccc1.
What is the InChIKey of 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol?
The InChIKey is UNLITPRTFFSBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2,13-6-4-3-5-7-13)11-18-10-12-8-9-14(19)16(21)15(12)20/h3-9,18-21H,10-11H2,1-2H3.
What are the key properties of 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol?
4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol has a molecular weight of 287.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).