2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid

C12H18N2O2 — CID 116913130

IUPAC2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccn1)N(C)C
InChIInChI=1S/C12H18N2O2/c1-4-9(12(15)16)11(14(2)3)10-7-5-6-8-13-10/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyJWUQKJVPGNWLOL-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.80
Rot. Bonds5

About 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid

2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid (PubChem CID 116913130) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
PubChem CID116913130
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
SMILESCCC(C(=O)O)C(c1ccccn1)N(C)C
InChIInChI=1S/C12H18N2O2/c1-4-9(12(15)16)11(14(2)3)10-7-5-6-8-13-10/h5-9,11H,4H2,1-3H3,(H,15,16)
InChIKeyJWUQKJVPGNWLOL-UHFFFAOYSA-N
XLogP1.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
CID 116913613
2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
CID 116913127
2-[dimethylamino(pyridin-2-yl)methyl]butanenitrile
CID 116913747
4-(dimethylamino)-4-pyridin-2-ylbutan-2-one
CID 82125654
3-[methyl(1-pyridin-2-ylethyl)amino]butanoic acid
CID 110838590
4-(dimethylamino)-2-[hydroxy(pyridin-2-yl)methyl]-2-phenylhexanamide
CID 57298658
2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]acetic acid
CID 95935067
4-ethyl-2-pyridin-2-ylhexan-3-one
CID 66448746
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
2-iodo-2-pyridin-2-ylacetic acid
CID 143887294
1-N-methyl-1-N-(2-phenylethyl)-1-pyridin-2-ylbutane-1,2-diamine
CID 65485650
2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61198086

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid (CID 116913130) is 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid is CCC(C(=O)O)C(c1ccccn1)N(C)C.
What is the InChIKey of 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid?
The InChIKey is JWUQKJVPGNWLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-9(12(15)16)11(14(2)3)10-7-5-6-8-13-10/h5-9,11H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid?
2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid is sourced from PubChem (CID 116913130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).