3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid

C12H14N2O4 — CID 84817493

IUPAC3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1cc(C(C#N)NCCC(=O)O)ccc1O
InChIInChI=1S/C12H14N2O4/c1-18-11-6-8(2-3-10(11)15)9(7-13)14-5-4-12(16)17/h2-3,6,9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyGIJOFNGWBARIHV-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.03
Rot. Bonds6

About 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid

3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid (PubChem CID 84817493) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
PubChem CID84817493
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid
SMILESCOc1cc(C(C#N)NCCC(=O)O)ccc1O
InChIInChI=1S/C12H14N2O4/c1-18-11-6-8(2-3-10(11)15)9(7-13)14-5-4-12(16)17/h2-3,6,9,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyGIJOFNGWBARIHV-UHFFFAOYSA-N
XLogP1.03
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethylamino)acetonitrile
CID 62541333
4-amino-4-(4-hydroxy-3-methoxyphenyl)butanoic acid
CID 165346911
2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
3-[(4-hydroxy-3-methoxybenzoyl)amino]propanoic acid
CID 68549525
(3S)-3-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 25418563
(2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
CID 736173
3-[cyclopropyl-[1-(4-hydroxy-3-methoxyphenyl)ethyl]amino]propanoic acid
CID 65059099

Frequently Asked Questions

What is the IUPAC name of 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid (CID 84817493) is 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid is COc1cc(C(C#N)NCCC(=O)O)ccc1O.
What is the InChIKey of 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid?
The InChIKey is GIJOFNGWBARIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-11-6-8(2-3-10(11)15)9(7-13)14-5-4-12(16)17/h2-3,6,9,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid?
3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid has a molecular weight of 250.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyano-(4-hydroxy-3-methoxyphenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 84817493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).