2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid

C13H16N2O3 — CID 84757529

IUPAC2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
SMILESCCOc1cccc(C(C#N)N(C)CC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-3-18-11-6-4-5-10(7-11)12(8-14)15(2)9-13(16)17/h4-7,12H,3,9H2,1-2H3,(H,16,17)
InChIKeyGSESGXTZSCYPTQ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.67
Rot. Bonds6

About 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid

2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid (PubChem CID 84757529) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
PubChem CID84757529
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
SMILESCCOc1cccc(C(C#N)N(C)CC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-3-18-11-6-4-5-10(7-11)12(8-14)15(2)9-13(16)17/h4-7,12H,3,9H2,1-2H3,(H,16,17)
InChIKeyGSESGXTZSCYPTQ-UHFFFAOYSA-N
XLogP1.67
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
CID 84757531
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
CID 84757516
2-(3-ethoxyphenyl)-4-oxopentanenitrile
CID 175669256
2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-(3-ethoxyphenyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetonitrile
CID 84757286
(2R)-2-amino-2-(3-ethoxyphenyl)acetic acid
CID 7046833
N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025
2-[[(4-chloro-3-nitrophenyl)-cyanomethyl]-methylamino]acetic acid
CID 84757525
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-ethoxyphenyl)ethyl]-1-methylurea
CID 95155150
2-amino-3-(3-ethoxyphenyl)-3-hydroxypropanoic acid
CID 66204925
3-[[carboxy-(3-ethoxyphenyl)methyl]-ethylamino]propanoic acid
CID 84748312
3-(3-ethoxyphenyl)pentanediamide
CID 20546636

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid?
The IUPAC name of 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid (CID 84757529) is 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid is CCOc1cccc(C(C#N)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid?
The InChIKey is GSESGXTZSCYPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-11-6-4-5-10(7-11)12(8-14)15(2)9-13(16)17/h4-7,12H,3,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid?
2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid is sourced from PubChem (CID 84757529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).