2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid

C12H14N2O4 — CID 84816458

IUPAC2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCOc1cccc(C(C#N)NCC(=O)O)c1O
InChIInChI=1S/C12H14N2O4/c1-2-18-10-5-3-4-8(12(10)17)9(6-13)14-7-11(15)16/h3-5,9,14,17H,2,7H2,1H3,(H,15,16)
InChIKeyCRPQTLIXRHJFSY-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.03
Rot. Bonds6

About 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid

2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid (PubChem CID 84816458) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
PubChem CID84816458
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid
SMILESCCOc1cccc(C(C#N)NCC(=O)O)c1O
InChIInChI=1S/C12H14N2O4/c1-2-18-10-5-3-4-8(12(10)17)9(6-13)14-7-11(15)16/h3-5,9,14,17H,2,7H2,1H3,(H,15,16)
InChIKeyCRPQTLIXRHJFSY-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxy-2-hydroxyphenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817244
2-(3-ethoxy-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 67418019
2-[[cyano-(3-hydroxyphenyl)methyl]amino]acetic acid
CID 84816456
ethyl 2-[[cyano-(2-methylphenyl)methyl]amino]acetate
CID 112500735
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586976
2-ethoxy-6-[(1S)-1-hydroxyethyl]phenol
CID 130740621
2-ethoxy-6-[(1R)-1-hydroxyethyl]phenol
CID 130649136
2-[[1-(2-ethoxyphenyl)-1-oxopropan-2-yl]amino]acetic acid
CID 82101024
2-(2-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 43114978
2-(3-ethoxy-2-hydroxyphenyl)-2-(4-hydroxypiperidin-1-yl)acetonitrile
CID 84758016
ethyl 2-cyano-3-(3-ethoxy-2-hydroxyphenyl)propanoate
CID 82350256
3-ethoxy-2-hydroxybenzoic acid
CID 13026922

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid (CID 84816458) is 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid is CCOc1cccc(C(C#N)NCC(=O)O)c1O.
What is the InChIKey of 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid?
The InChIKey is CRPQTLIXRHJFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-18-10-5-3-4-8(12(10)17)9(6-13)14-7-11(15)16/h3-5,9,14,17H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid?
2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic 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 2-[[cyano-(3-ethoxy-2-hydroxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 84816458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).