4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol

C13H21NO3 — CID 113224468

IUPAC4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol
SMILESCC(C)COCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-10(2)9-17-6-5-14-8-11-3-4-12(15)13(16)7-11/h3-4,7,10,14-16H,5-6,8-9H2,1-2H3
InChIKeySALVCZIVQGLYME-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.86
Rot. Bonds7

About 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol

4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol (PubChem CID 113224468) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol
PubChem CID113224468
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol
SMILESCC(C)COCCNCc1ccc(O)c(O)c1
InChIInChI=1S/C13H21NO3/c1-10(2)9-17-6-5-14-8-11-3-4-12(15)13(16)7-11/h3-4,7,10,14-16H,5-6,8-9H2,1-2H3
InChIKeySALVCZIVQGLYME-UHFFFAOYSA-N
XLogP1.86
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556
2,6-difluoro-4-[[2-(2-methylpropoxy)ethylamino]methyl]phenol
CID 113251415
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115904861
N-(1H-indol-5-ylmethyl)-2-(2-methylpropoxy)ethanamine
CID 102912150
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
4-[(2-hydroxyethylamino)methyl]benzene-1,2-diol
CID 28832999
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459
4-[[2-(dimethylamino)ethylamino]methyl]benzene-1,2-diol
CID 4663866
N-(furan-3-ylmethyl)-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450221

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol (CID 113224468) is 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol is CC(C)COCCNCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol?
The InChIKey is SALVCZIVQGLYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)9-17-6-5-14-8-11-3-4-12(15)13(16)7-11/h3-4,7,10,14-16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol?
4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol has a molecular weight of 239.31 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 113224468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).