2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid

C15H20N2O3 — CID 105346010

IUPAC2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
SMILESCOCCN(CCC#N)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-20-10-9-17(8-2-7-16)12-14-5-3-13(4-6-14)11-15(18)19/h3-6H,2,8-12H2,1H3,(H,18,19)
InChIKeyDCQIRVDISNVUEE-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.68
Rot. Bonds9

About 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid

2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid (PubChem CID 105346010) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
PubChem CID105346010
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
SMILESCOCCN(CCC#N)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-20-10-9-17(8-2-7-16)12-14-5-3-13(4-6-14)11-15(18)19/h3-6H,2,8-12H2,1H3,(H,18,19)
InChIKeyDCQIRVDISNVUEE-UHFFFAOYSA-N
XLogP1.68
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid
CID 105345625
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
3-[4-[[bis(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
CID 84758632
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
3-[2-methoxyethyl(2-phenylethyl)amino]propanenitrile
CID 62050074
2-[2-methoxyethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 54968853
5-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]thiophene-2-carbohydrazide
CID 63572646
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 55137484
3-[[2-(4-iodophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285257

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid (CID 105346010) is 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid is COCCN(CCC#N)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
The InChIKey is DCQIRVDISNVUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-20-10-9-17(8-2-7-16)12-14-5-3-13(4-6-14)11-15(18)19/h3-6H,2,8-12H2,1H3,(H,18,19).
What are the key properties of 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid?
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 105346010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).