2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid

C14H21NO4 — CID 82364722

IUPAC2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
SMILESCCOc1cc(CNC(CC)C(=O)O)ccc1OC
InChIInChI=1S/C14H21NO4/c1-4-11(14(16)17)15-9-10-6-7-12(18-3)13(8-10)19-5-2/h6-8,11,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyDISYVXQVEKFAOL-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.05
Rot. Bonds8

About 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid

2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid (PubChem CID 82364722) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
PubChem CID82364722
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
SMILESCCOc1cc(CNC(CC)C(=O)O)ccc1OC
InChIInChI=1S/C14H21NO4/c1-4-11(14(16)17)15-9-10-6-7-12(18-3)13(8-10)19-5-2/h6-8,11,15H,4-5,9H2,1-3H3,(H,16,17)
InChIKeyDISYVXQVEKFAOL-UHFFFAOYSA-N
XLogP2.05
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-3-amine;oxalic acid
CID 17365870
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489
(2R)-2-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796488
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid (CID 82364722) is 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid is CCOc1cc(CNC(CC)C(=O)O)ccc1OC.
What is the InChIKey of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid?
The InChIKey is DISYVXQVEKFAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-11(14(16)17)15-9-10-6-7-12(18-3)13(8-10)19-5-2/h6-8,11,15H,4-5,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid?
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 82364722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).