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

C16H25NO4 — CID 82364745

IUPAC2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
SMILESCCCOc1ccc(CNC(CC)C(=O)O)cc1OCC
InChIInChI=1S/C16H25NO4/c1-4-9-21-14-8-7-12(10-15(14)20-6-3)11-17-13(5-2)16(18)19/h7-8,10,13,17H,4-6,9,11H2,1-3H3,(H,18,19)
InChIKeyDXCKBPDTYDRRIZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.83
Rot. Bonds10

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

2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid (PubChem CID 82364745) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
PubChem CID82364745
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
SMILESCCCOc1ccc(CNC(CC)C(=O)O)cc1OCC
InChIInChI=1S/C16H25NO4/c1-4-9-21-14-8-7-12(10-15(14)20-6-3)11-17-13(5-2)16(18)19/h7-8,10,13,17H,4-6,9,11H2,1-3H3,(H,18,19)
InChIKeyDXCKBPDTYDRRIZ-UHFFFAOYSA-N
XLogP2.83
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]benzoic acid
CID 29227556
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
(2R)-2-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 99796468
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331555
(2R)-N-[(4-butoxy-3-ethoxyphenyl)methyl]butan-2-amine
CID 100555543
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid (CID 82364745) is 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid is CCCOc1ccc(CNC(CC)C(=O)O)cc1OCC.
What is the InChIKey of 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid?
The InChIKey is DXCKBPDTYDRRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-9-21-14-8-7-12(10-15(14)20-6-3)11-17-13(5-2)16(18)19/h7-8,10,13,17H,4-6,9,11H2,1-3H3,(H,18,19).
What are the key properties of 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid?
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.83, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 82364745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).