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

C17H21NO2 — CID 61318092

IUPAC3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
SMILESCC(C)(CNCc1cccc(O)c1O)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-17(2,14-8-4-3-5-9-14)12-18-11-13-7-6-10-15(19)16(13)20/h3-10,18-20H,11-12H2,1-2H3
InChIKeyHTVCJPYEGRGSQY-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.17
Rot. Bonds5

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

3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol (PubChem CID 61318092) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
PubChem CID61318092
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
SMILESCC(C)(CNCc1cccc(O)c1O)c1ccccc1
InChIInChI=1S/C17H21NO2/c1-17(2,14-8-4-3-5-9-14)12-18-11-13-7-6-10-15(19)16(13)20/h3-10,18-20H,11-12H2,1-2H3
InChIKeyHTVCJPYEGRGSQY-UHFFFAOYSA-N
XLogP3.17
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

4-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2,3-triol
CID 103953167
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
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113357962
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
CID 106173037
3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
CID 113357920
2-[[(2,2-difluoro-2-phenylethyl)amino]methyl]phenol
CID 114332065
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
N-[(3-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 63452100

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol (CID 61318092) is 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol is CC(C)(CNCc1cccc(O)c1O)c1ccccc1.
What is the InChIKey of 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol?
The InChIKey is HTVCJPYEGRGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-17(2,14-8-4-3-5-9-14)12-18-11-13-7-6-10-15(19)16(13)20/h3-10,18-20H,11-12H2,1-2H3.
What are the key properties of 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol?
3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol has a molecular weight of 271.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).