2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid

C20H25NO3 — CID 122129239

IUPAC2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO3/c1-3-20(4-2,19(22)23)15-21-14-16-9-8-12-18(13-16)24-17-10-6-5-7-11-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyZVZQKQJJCCDIQJ-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.46
Rot. Bonds9

About 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid (PubChem CID 122129239) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
PubChem CID122129239
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIInChI=1S/C20H25NO3/c1-3-20(4-2,19(22)23)15-21-14-16-9-8-12-18(13-16)24-17-10-6-5-7-11-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23)
InChIKeyZVZQKQJJCCDIQJ-UHFFFAOYSA-N
XLogP4.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
3-[[(2-ethyl-2-methoxycarbonylbutyl)amino]methyl]benzoic acid
CID 122032663
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 115627050
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
N-[[3-(4-propylphenoxy)phenyl]methyl]ethanamine
CID 63942334
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129012

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid (CID 122129239) is 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cccc(Oc2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid?
The InChIKey is ZVZQKQJJCCDIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-20(4-2,19(22)23)15-21-14-16-9-8-12-18(13-16)24-17-10-6-5-7-11-17/h5-13,21H,3-4,14-15H2,1-2H3,(H,22,23).
What are the key properties of 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid has a molecular weight of 327.42 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).