ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate

C14H22N2O2 — CID 106488674

IUPACethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
SMILESCCOC(=O)C(CN)(Cc1ccncc1)C(C)C
InChIInChI=1S/C14H22N2O2/c1-4-18-13(17)14(10-15,11(2)3)9-12-5-7-16-8-6-12/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyGBYITRNGKHMNDN-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate

ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate (PubChem CID 106488674) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
PubChem CID106488674
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
SMILESCCOC(=O)C(CN)(Cc1ccncc1)C(C)C
InChIInChI=1S/C14H22N2O2/c1-4-18-13(17)14(10-15,11(2)3)9-12-5-7-16-8-6-12/h5-8,11H,4,9-10,15H2,1-3H3
InChIKeyGBYITRNGKHMNDN-UHFFFAOYSA-N
XLogP1.79
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
CID 106488625
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707
2-ethoxycarbonyl-2-(pyridin-4-ylmethyl)pentanoic acid
CID 113360415
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
ethyl 2-methyl-3-pyridin-4-ylpropanoate
CID 22939399
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
ethane;1-O-ethyl 2-O-(pyridin-4-ylmethyl) oxalate
CID 145065639

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate (CID 106488674) is ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate is CCOC(=O)C(CN)(Cc1ccncc1)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate?
The InChIKey is GBYITRNGKHMNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-18-13(17)14(10-15,11(2)3)9-12-5-7-16-8-6-12/h5-8,11H,4,9-10,15H2,1-3H3.
What are the key properties of ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate?
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate has a molecular weight of 250.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate is sourced from PubChem (CID 106488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).