4-[(2,3-dihydroxyphenyl)methylamino]butanamide

C11H16N2O3 — CID 61319309

IUPAC4-[(2,3-dihydroxyphenyl)methylamino]butanamide
SMILESNC(=O)CCCNCc1cccc(O)c1O
InChIInChI=1S/C11H16N2O3/c12-10(15)5-2-6-13-7-8-3-1-4-9(14)11(8)16/h1,3-4,13-14,16H,2,5-7H2,(H2,12,15)
InChIKeyISRFGLLFWPEGTB-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.45
Rot. Bonds6

About 4-[(2,3-dihydroxyphenyl)methylamino]butanamide

4-[(2,3-dihydroxyphenyl)methylamino]butanamide (PubChem CID 61319309) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(2,3-dihydroxyphenyl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(2,3-dihydroxyphenyl)methylamino]butanamide
PubChem CID61319309
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[(2,3-dihydroxyphenyl)methylamino]butanamide
SMILESNC(=O)CCCNCc1cccc(O)c1O
InChIInChI=1S/C11H16N2O3/c12-10(15)5-2-6-13-7-8-3-1-4-9(14)11(8)16/h1,3-4,13-14,16H,2,5-7H2,(H2,12,15)
InChIKeyISRFGLLFWPEGTB-UHFFFAOYSA-N
XLogP0.45
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.45
H-Bond Donors ≤ 54
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'}

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Related Compounds

4-[(2-methoxyphenyl)methylamino]butanamide
CID 60863188
(2R)-2-[(2,3-dihydroxyphenyl)methylamino]pentanediamide
CID 57029014
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[(3-ethoxypropylamino)methyl]benzene-1,2-diol
CID 61319480
3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
4-[(2-prop-2-enoxyphenyl)methylamino]butanamide
CID 60865208
3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116209
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267
5-[(2-fluoro-3-methoxyphenyl)methylamino]pentanamide
CID 114162271
3-[(2-fluorophenyl)methylamino]propanamide
CID 43090001
5-[(2-cyclopropylphenyl)methylamino]pentanamide
CID 106234312

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]butanamide?
The IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]butanamide (CID 61319309) is 4-[(2,3-dihydroxyphenyl)methylamino]butanamide.
What is the SMILES notation for 4-[(2,3-dihydroxyphenyl)methylamino]butanamide?
The canonical SMILES for 4-[(2,3-dihydroxyphenyl)methylamino]butanamide is NC(=O)CCCNCc1cccc(O)c1O.
What is the InChIKey of 4-[(2,3-dihydroxyphenyl)methylamino]butanamide?
The InChIKey is ISRFGLLFWPEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-10(15)5-2-6-13-7-8-3-1-4-9(14)11(8)16/h1,3-4,13-14,16H,2,5-7H2,(H2,12,15).
What are the key properties of 4-[(2,3-dihydroxyphenyl)methylamino]butanamide?
4-[(2,3-dihydroxyphenyl)methylamino]butanamide has a molecular weight of 224.26 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxyphenyl)methylamino]butanamide is sourced from PubChem (CID 61319309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).