2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid

C17H27NO3 — CID 122128674

IUPAC2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(C)Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-17(6-2,16(19)20)12-18-13(3)11-14-9-7-8-10-15(14)21-4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyMYLUARNMFFSMSL-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.11
Rot. Bonds9

About 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid

2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid (PubChem CID 122128674) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid
PubChem CID122128674
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid
SMILESCCC(CC)(CNC(C)Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C17H27NO3/c1-5-17(6-2,16(19)20)12-18-13(3)11-14-9-7-8-10-15(14)21-4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyMYLUARNMFFSMSL-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-2-[1-(2-methoxyphenyl)propan-2-ylamino]acetamide
CID 115712587
2-[1-(2-methoxyphenyl)propan-2-ylamino]ethanol
CID 18627851
2-[1-(2-methoxyphenyl)propan-2-ylamino]-N-propylacetamide
CID 43777802
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
N-[1-(2-methoxyphenyl)propan-2-yl]pentan-1-amine
CID 43757590
phenyl N-[1-(2-methoxyphenyl)propan-2-yl]carbamate
CID 61068601
2-hydroxy-2-[1-(2-methoxyphenyl)propan-2-yl]pentanoic acid
CID 83051163
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
(2S)-1-[[(2S)-1-(2-methoxyphenyl)propan-2-yl]amino]-2-thiophen-2-ylpropan-2-ol
CID 97232572
N-(2-fluoroethyl)-1-(2-methoxyphenyl)propan-2-amine
CID 110174086
N-[1-(2-methoxyphenyl)propan-2-yl]-3-oxobutanamide
CID 54867173

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid (CID 122128674) is 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid is CCC(CC)(CNC(C)Cc1ccccc1OC)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid?
The InChIKey is MYLUARNMFFSMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-17(6-2,16(19)20)12-18-13(3)11-14-9-7-8-10-15(14)21-4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid?
2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[1-(2-methoxyphenyl)propan-2-ylamino]methyl]butanoic acid is sourced from PubChem (CID 122128674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).