3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid

C12H18N2O2 — CID 116959813

IUPAC3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid
SMILESCNC(c1ccncc1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)10(12(15)16)11(13-3)9-4-6-14-7-5-9/h4-8,10-11,13H,1-3H3,(H,15,16)
InChIKeyOOQQKWVNMAELOI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.70
Rot. Bonds5

About 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid

3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid (PubChem CID 116959813) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid
PubChem CID116959813
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid
SMILESCNC(c1ccncc1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H18N2O2/c1-8(2)10(12(15)16)11(13-3)9-4-6-14-7-5-9/h4-8,10-11,13H,1-3H3,(H,15,16)
InChIKeyOOQQKWVNMAELOI-UHFFFAOYSA-N
XLogP1.70
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Isbogrel
CID 5284442
3-(Pyridin-4-yl)propanoic acid
CID 233243
L-4-Pyridylalanine
CID 7009701
3-(Pyridin-3-yl)propanoic acid
CID 259624
3-Pyridinebutanoic acid
CID 114
3-(3-Pyridyl)alanine
CID 152953
(Z)-7-phenyl-7-pyridin-3-ylhept-6-enoic acid
CID 6537201
3,4-Dimethyl-6-[(pyridin-2-ylmethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2826209
4-{[(Pyridin-4-ylmethyl)amino]methyl}cyclohexanecarboxylic acid
CID 5210552
6-(Isonicotinoylamino)hexanoic acid
CID 3235961
3-{3-[2-(Sulfo-[dimethylamine]-amino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10810477
2-Methyl-3-[4-(pyridin-3-ylmethyl)phenyl]propanoic acid;hydrochloride
CID 12882191

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid (CID 116959813) is 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid is CNC(c1ccncc1)C(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid?
The InChIKey is OOQQKWVNMAELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)10(12(15)16)11(13-3)9-4-6-14-7-5-9/h4-8,10-11,13H,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid?
3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[methylamino(pyridin-4-yl)methyl]butanoic acid is sourced from PubChem (CID 116959813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).