2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid

C13H19NO4 — CID 66525793

IUPAC2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(CNC(C)C(=O)O)cccc1OC
InChIInChI=1S/C13H19NO4/c1-4-18-12-10(6-5-7-11(12)17-3)8-14-9(2)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyZYKVWRGUADWZLN-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds7

About 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid

2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid (PubChem CID 66525793) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
PubChem CID66525793
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
SMILESCCOc1c(CNC(C)C(=O)O)cccc1OC
InChIInChI=1S/C13H19NO4/c1-4-18-12-10(6-5-7-11(12)17-3)8-14-9(2)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyZYKVWRGUADWZLN-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-ethoxy-3-methoxyphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51997727
N-[(2-ethoxy-3-methoxyphenyl)methyl]aniline
CID 18778335
2-[2-[(1-hydroxybutan-2-ylamino)methyl]-6-methoxyphenoxy]acetic acid
CID 102535747
1-(2-ethoxy-3-methoxyphenyl)propan-2-one
CID 13306100
3-(2-ethoxy-3-methoxyphenyl)-2-phenylpropanoic acid
CID 20984694
2-(2-ethoxy-3-methoxyphenyl)acetate
CID 7139419
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
N-[(3-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 43472048
methyl 2-[(3-ethoxy-2-hydroxyphenyl)methylamino]propanoate
CID 60780617
N-[(2-ethoxy-3-methoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206683
2-[[3-methoxy-2-(2-methylpropoxy)phenyl]methylamino]butan-1-ol
CID 54849183
2-[[2-(difluoromethoxy)-3-methoxyphenyl]methylamino]-N-methylpropanamide
CID 61464281

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid (CID 66525793) is 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid is CCOc1c(CNC(C)C(=O)O)cccc1OC.
What is the InChIKey of 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
The InChIKey is ZYKVWRGUADWZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-18-12-10(6-5-7-11(12)17-3)8-14-9(2)13(15)16/h5-7,9,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid?
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid is sourced from PubChem (CID 66525793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).