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

C14H18N2O3 — CID 84757531

IUPAC2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
SMILESCCCOc1cccc(C(C#N)N(C)CC(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-3-7-19-12-6-4-5-11(8-12)13(9-15)16(2)10-14(17)18/h4-6,8,13H,3,7,10H2,1-2H3,(H,17,18)
InChIKeyYXKQPXKZFMKHPM-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.06
Rot. Bonds7

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

2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid (PubChem CID 84757531) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
PubChem CID84757531
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid
SMILESCCCOc1cccc(C(C#N)N(C)CC(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-3-7-19-12-6-4-5-11(8-12)13(9-15)16(2)10-14(17)18/h4-6,8,13H,3,7,10H2,1-2H3,(H,17,18)
InChIKeyYXKQPXKZFMKHPM-UHFFFAOYSA-N
XLogP2.06
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[cyano-(3-ethoxyphenyl)methyl]-methylamino]acetic acid
CID 84757529
2-[[cyano-(3-fluorophenyl)methyl]-methylamino]acetic acid
CID 84757516
2-(3-propoxyphenyl)butanoic acid
CID 54432962
2-[methyl-[(3-propoxyphenyl)methyl]amino]acetic acid
CID 65056223
N-(2-cyanopropyl)-N-methyl-3-propoxybenzamide
CID 55124980
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
(2S,3S)-2-methyl-3-(3-propoxyphenyl)pentanoic acid
CID 125467992
N,N-dimethyl-3-propoxybenzamide
CID 28639811
N-[cyano-(3-methoxyphenyl)methyl]-N-methylacetamide
CID 82114025
N-(cyanomethyl)-N-methyl-3-propoxybenzamide
CID 62253083
2-(3-ethoxyphenyl)-3-(3-propoxyphenyl)propanoic acid
CID 83951475
2-(3-ethoxyphenyl)-4-oxopentanenitrile
CID 175669256

Frequently Asked Questions

What is the IUPAC name of 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid?
The IUPAC name of 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid (CID 84757531) is 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid is CCCOc1cccc(C(C#N)N(C)CC(=O)O)c1.
What is the InChIKey of 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid?
The InChIKey is YXKQPXKZFMKHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-7-19-12-6-4-5-11(8-12)13(9-15)16(2)10-14(17)18/h4-6,8,13H,3,7,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid?
2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid has a molecular weight of 262.31 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyano-(3-propoxyphenyl)methyl]-methylamino]acetic acid is sourced from PubChem (CID 84757531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).