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

C17H27NO4 — CID 122129327

IUPAC2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCOc1cc(CNCC(CC)(CC)C(=O)O)ccc1OC
InChIInChI=1S/C17H27NO4/c1-5-17(6-2,16(19)20)12-18-11-13-8-9-14(21-4)15(10-13)22-7-3/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20)
InChIKeyXMLUSYIEFDEGHY-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.07
Rot. Bonds10

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

2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122129327) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122129327
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCOc1cc(CNCC(CC)(CC)C(=O)O)ccc1OC
InChIInChI=1S/C17H27NO4/c1-5-17(6-2,16(19)20)12-18-11-13-8-9-14(21-4)15(10-13)22-7-3/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20)
InChIKeyXMLUSYIEFDEGHY-UHFFFAOYSA-N
XLogP3.07
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129022
2-ethyl-2-[[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]methyl]butanoic acid
CID 122129258
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethyl carbamate
CID 83211785
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
2-[(3-ethoxy-4-methoxyphenyl)methylamino]-N-ethyl-N-methylacetamide
CID 104923342
2-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128411
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122129327) is 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is CCOc1cc(CNCC(CC)(CC)C(=O)O)ccc1OC.
What is the InChIKey of 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is XMLUSYIEFDEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-17(6-2,16(19)20)12-18-11-13-8-9-14(21-4)15(10-13)22-7-3/h8-10,18H,5-7,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.07, 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-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122129327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).