4-(2-amino-1-methoxyethyl)benzene-1,2-diol

C9H13NO3 — CID 54042907

IUPAC4-(2-amino-1-methoxyethyl)benzene-1,2-diol
SMILESCOC(CN)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5,10H2,1H3
InChIKeyLNPKPYXTDNJNAQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.74
Rot. Bonds3

About 4-(2-amino-1-methoxyethyl)benzene-1,2-diol

4-(2-amino-1-methoxyethyl)benzene-1,2-diol (PubChem CID 54042907) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 4-(2-amino-1-methoxyethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(2-amino-1-methoxyethyl)benzene-1,2-diol
PubChem CID54042907
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name4-(2-amino-1-methoxyethyl)benzene-1,2-diol
SMILESCOC(CN)c1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5,10H2,1H3
InChIKeyLNPKPYXTDNJNAQ-UHFFFAOYSA-N
XLogP0.74
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.74
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-(3-amino-1-methoxypropyl)benzene-1,2-diol
CID 83831333
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
4-(2-amino-1-prop-2-ynoxyethyl)benzene-1,2-diol
CID 146368643
4-[(1R)-2-amino-1-(3,4-dihydroxyphenyl)ethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 166722013
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
2-(3-bromo-4-fluorophenyl)-2-methoxyethanamine
CID 66070724
2-(2,3-dihydro-1H-inden-5-yl)-2-methoxyethanamine
CID 82111881
potassium;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol;hydride
CID 173424167
2-(4-chlorophenyl)-2-methoxyethanamine;hydrochloride
CID 54595525
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
2-(3-iodophenyl)-2-methoxyethanamine
CID 130518588
4-[(1S)-1,3-diaminopropyl]benzene-1,2-diol
CID 130817355

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-methoxyethyl)benzene-1,2-diol?
The IUPAC name of 4-(2-amino-1-methoxyethyl)benzene-1,2-diol (CID 54042907) is 4-(2-amino-1-methoxyethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(2-amino-1-methoxyethyl)benzene-1,2-diol?
The canonical SMILES for 4-(2-amino-1-methoxyethyl)benzene-1,2-diol is COC(CN)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-1-methoxyethyl)benzene-1,2-diol?
The InChIKey is LNPKPYXTDNJNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-13-9(5-10)6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5,10H2,1H3.
What are the key properties of 4-(2-amino-1-methoxyethyl)benzene-1,2-diol?
4-(2-amino-1-methoxyethyl)benzene-1,2-diol has a molecular weight of 183.21 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-methoxyethyl)benzene-1,2-diol is sourced from PubChem (CID 54042907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).