2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid

C16H24N2O3 — CID 122128895

IUPAC2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccccc1NC(C)=O)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-16(5-2,15(20)21)11-17-10-13-8-6-7-9-14(13)18-12(3)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOXAFVLLKQGYNNI-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.63
Rot. Bonds8

About 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid

2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128895) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128895
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1ccccc1NC(C)=O)C(=O)O
InChIInChI=1S/C16H24N2O3/c1-4-16(5-2,15(20)21)11-17-10-13-8-6-7-9-14(13)18-12(3)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyOXAFVLLKQGYNNI-UHFFFAOYSA-N
XLogP2.63
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenyl]acetamide
CID 103838945
N-[2-[(tert-butylamino)methyl]phenyl]acetamide
CID 66385215
N-[2-[(2-ethylanilino)methyl]phenyl]acetamide
CID 66385432
2-ethyl-2-[[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129162
N-[2-[(4,4,4-trifluorobutylamino)methyl]phenyl]acetamide
CID 115474667
N-[2-[(2,2-diethoxyethylamino)methyl]phenyl]acetamide
CID 79548465
2-(2-acetamidophenyl)ethanethioic S-acid
CID 21276599
N-[2-[[3-(dimethylamino)propylamino]methyl]phenyl]acetamide
CID 66385636
2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129096
1-tert-butyl-3-[2-(ethylaminomethyl)phenyl]urea
CID 43602424
N-[2-[(thiophen-2-ylmethylamino)methyl]phenyl]acetamide
CID 66290268
N-[2-[[(1-methylcyclobutyl)methylamino]methyl]phenyl]acetamide
CID 103834517

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid (CID 122128895) is 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1ccccc1NC(C)=O)C(=O)O.
What is the InChIKey of 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is OXAFVLLKQGYNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-16(5-2,15(20)21)11-17-10-13-8-6-7-9-14(13)18-12(3)19/h6-9,17H,4-5,10-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid?
2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).