4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol

C16H19NO3 — CID 22005903

IUPAC4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCN(Cc1ccccc1)CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3
InChIKeyYENHZTNWVCNPRW-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.26
Rot. Bonds5

About 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 22005903) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID22005903
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
SMILESCN(Cc1ccccc1)CC(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3
InChIKeyYENHZTNWVCNPRW-UHFFFAOYSA-N
XLogP2.26
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
(1R)-2-[benzyl(methyl)amino]-1-(3-iodophenyl)ethanol
CID 92857425
2-[benzyl(methyl)amino]-1-phenylethanol;2-[benzyl(methyl)amino]-2-phenylethanol
CID 110192818
3-[2-[benzyl(trideuteriomethyl)amino]-1-hydroxyethyl]phenol
CID 71313919
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
4-[2-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 142044413
bis(2-methylpropyl) 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-dicarboxylate
CID 91886360
5-[[(2-hydroxy-2-phenylethyl)-methylamino]methyl]-2-methoxyphenol
CID 13248722
CID 149219600
CID 149219600
N-[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-N-methylformamide
CID 123887702
2-[(3-bromophenyl)methyl-methylamino]-1-naphthalen-2-ylethanol
CID 44546740
1-[benzyl(methyl)amino]-5-methylhexane-2,3,4-triol
CID 153440075

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol (CID 22005903) is 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol is CN(Cc1ccccc1)CC(O)c1ccc(O)c(O)c1.
What is the InChIKey of 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is YENHZTNWVCNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3.
What are the key properties of 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 273.33 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 22005903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).