2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid

C20H26N2O3 — CID 122129096

IUPAC2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccccc1OCc1cccnc1)C(=O)O
InChIInChI=1S/C20H26N2O3/c1-3-20(4-2,19(23)24)15-22-13-17-9-5-6-10-18(17)25-14-16-8-7-11-21-12-16/h5-12,22H,3-4,13-15H2,1-2H3,(H,23,24)
InChIKeyWNWKRKZGCQAZLD-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.64
Rot. Bonds10

About 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid (PubChem CID 122129096) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
PubChem CID122129096
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccccc1OCc1cccnc1)C(=O)O
InChIInChI=1S/C20H26N2O3/c1-3-20(4-2,19(23)24)15-22-13-17-9-5-6-10-18(17)25-14-16-8-7-11-21-12-16/h5-12,22H,3-4,13-15H2,1-2H3,(H,23,24)
InChIKeyWNWKRKZGCQAZLD-UHFFFAOYSA-N
XLogP3.64
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[[2-(pyridin-2-ylmethoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129162
2-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]ethanol
CID 111421639
3-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]propan-1-ol
CID 110929258
3-methyl-1-[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]butan-2-ol
CID 111422039
2-[2-[(pyridin-3-ylmethylamino)methyl]phenoxy]acetic acid
CID 57411895
3-[(2-benzylphenoxy)methyl]pyridine
CID 112814185
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine;dihydrochloride
CID 17054248
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 4721935
N-[(2-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;oxalic acid
CID 17367682
N-methyl-N-[[2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]phenyl]methyl]propan-2-amine
CID 119111085
N-[(2-butoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 39369723
3-[[2-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 102197893

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid (CID 122129096) is 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccccc1OCc1cccnc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid?
The InChIKey is WNWKRKZGCQAZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-3-20(4-2,19(23)24)15-22-13-17-9-5-6-10-18(17)25-14-16-8-7-11-21-12-16/h5-12,22H,3-4,13-15H2,1-2H3,(H,23,24).
What are the key properties of 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid has a molecular weight of 342.44 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).