2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide

C11H16N2O3 — CID 45093796

IUPAC2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide
SMILESCC(C)/N=C(\N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H16N2O3/c1-6(2)13-11(12)10(16)7-3-4-8(14)9(15)5-7/h3-6,10,14-16H,1-2H3,(H2,12,13)
InChIKeyCTJQOLHCQVFXSI-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.90
Rot. Bonds3

About 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide

2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide (PubChem CID 45093796) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide
PubChem CID45093796
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide
SMILESCC(C)/N=C(\N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C11H16N2O3/c1-6(2)13-11(12)10(16)7-3-4-8(14)9(15)5-7/h3-6,10,14-16H,1-2H3,(H2,12,13)
InChIKeyCTJQOLHCQVFXSI-UHFFFAOYSA-N
XLogP0.90
TPSA99.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 55295292
4-[(1R,2R)-1-amino-2-hydroxypropyl]benzene-1,2-diol
CID 131007796
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
[(1S,2S)-1-(3,4-dihydroxyphenyl)-1-hydroxypropan-2-yl]azanium
CID 6919631
2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid;2-hydroxyacetic acid
CID 160845823
4-[(R)-hydroxy(methylamino)methyl]benzene-1,2-diol
CID 58060681
2-amino-4-[(1R)-1-hydroxyethyl]phenol
CID 96570825
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]benzene-1,2-diol
CID 11106302
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-(3-amino-4-hydroxybutan-2-yl)benzene-1,2-diol
CID 83908050

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide (CID 45093796) is 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide is CC(C)/N=C(\N)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide?
The InChIKey is CTJQOLHCQVFXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-6(2)13-11(12)10(16)7-3-4-8(14)9(15)5-7/h3-6,10,14-16H,1-2H3,(H2,12,13).
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide?
2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide has a molecular weight of 224.26 g/mol, XLogP of 0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-hydroxy-N'-propan-2-ylethanimidamide is sourced from PubChem (CID 45093796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).