methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate

C13H20N2O2 — CID 116913613

IUPACmethyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(c1ccccn1)N(C)C
InChIInChI=1S/C13H20N2O2/c1-5-10(13(16)17-4)12(15(2)3)11-8-6-7-9-14-11/h6-10,12H,5H2,1-4H3
InChIKeyXKRNXRFUDFWVHU-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.88
Rot. Bonds5

About methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate

methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate (PubChem CID 116913613) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
PubChem CID116913613
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate
SMILESCCC(C(=O)OC)C(c1ccccn1)N(C)C
InChIInChI=1S/C13H20N2O2/c1-5-10(13(16)17-4)12(15(2)3)11-8-6-7-9-14-11/h6-10,12H,5H2,1-4H3
InChIKeyXKRNXRFUDFWVHU-UHFFFAOYSA-N
XLogP1.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[dimethylamino(pyridin-2-yl)methyl]butanoic acid
CID 116913130
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl 2-pyridin-2-yl-3-sulfanylpropanoate
CID 117241525
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
2-[dimethylamino(pyridin-2-yl)methyl]butanenitrile
CID 116913747
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
methyl 2-[[methyl(pyridin-2-yl)amino]methyl]butanoate
CID 115253091
4-(dimethylamino)-4-pyridin-2-ylbutan-2-one
CID 82125654
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
ethyl N-(dipyridin-2-ylmethyl)carbamate
CID 162768521
methyl (2S)-2-(benzylamino)-2-pyridin-2-ylacetate
CID 101379126
methyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]hexanoate
CID 113341980

Frequently Asked Questions

What is the IUPAC name of methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate?
The IUPAC name of methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate (CID 116913613) is methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate.
What is the SMILES notation for methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate?
The canonical SMILES for methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate is CCC(C(=O)OC)C(c1ccccn1)N(C)C.
What is the InChIKey of methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate?
The InChIKey is XKRNXRFUDFWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-5-10(13(16)17-4)12(15(2)3)11-8-6-7-9-14-11/h6-10,12H,5H2,1-4H3.
What are the key properties of methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate?
methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate has a molecular weight of 236.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[dimethylamino(pyridin-2-yl)methyl]butanoate is sourced from PubChem (CID 116913613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).