3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol

C13H19NO3 — CID 113357946

IUPAC3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
SMILESC=C(C)COCCNCc1cccc(O)c1O
InChIInChI=1S/C13H19NO3/c1-10(2)9-17-7-6-14-8-11-4-3-5-12(15)13(11)16/h3-5,14-16H,1,6-9H2,2H3
InChIKeyMFYPHZSUCPFYAQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds7

About 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol

3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol (PubChem CID 113357946) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
PubChem CID113357946
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
SMILESC=C(C)COCCNCc1cccc(O)c1O
InChIInChI=1S/C13H19NO3/c1-10(2)9-17-7-6-14-8-11-4-3-5-12(15)13(11)16/h3-5,14-16H,1,6-9H2,2H3
InChIKeyMFYPHZSUCPFYAQ-UHFFFAOYSA-N
XLogP1.78
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 53
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
N-[(2,6-dimethylphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115897877
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
CID 61319480
2-(2-methylprop-2-enoxy)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 114467087
2-[(2-ethoxyethylamino)methyl]-6-fluorophenol
CID 112606435
N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114467379
2,6-dimethoxy-4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 114466035
2-[(2-but-3-enoxyethylamino)methyl]-6-methylphenol
CID 103923895
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258310
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
2-methoxy-N-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849799
N-[(3-ethoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258303

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol (CID 113357946) is 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol is C=C(C)COCCNCc1cccc(O)c1O.
What is the InChIKey of 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is MFYPHZSUCPFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)9-17-7-6-14-8-11-4-3-5-12(15)13(11)16/h3-5,14-16H,1,6-9H2,2H3.
What are the key properties of 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol?
3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 237.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 113357946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).