ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride

C9H14Cl2N2O2 — CID 140963506

IUPACethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cncc(CN)c1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;;/h3,5-6H,2,4,10H2,1H3;2*1H
InChIKeyKKFYFNWAMLJIEA-UHFFFAOYSA-N
MW253.13 g/mol
LogP1.56
Rot. Bonds3

About ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride

ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride (PubChem CID 140963506) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
PubChem CID140963506
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Nameethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
SMILESCCOC(=O)c1cncc(CN)c1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;;/h3,5-6H,2,4,10H2,1H3;2*1H
InChIKeyKKFYFNWAMLJIEA-UHFFFAOYSA-N
XLogP1.56
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
5-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 139034068
ethyl 5-(2-methylbutan-2-yl)pyridine-3-carboxylate
CID 178133501
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-[2-(diethoxyphosphorylmethoxy)ethoxymethyl]pyridine-3-carboxylate
CID 100926868
ethyl 3-(aminomethyl)benzoate
CID 15079215
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
CID 123673356
methyl 5-ethylpyridine-3-carboxylate
CID 5323747
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride (CID 140963506) is ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride is CCOC(=O)c1cncc(CN)c1.Cl.Cl.
What is the InChIKey of ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride?
The InChIKey is KKFYFNWAMLJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.2ClH/c1-2-13-9(12)8-3-7(4-10)5-11-6-8;;/h3,5-6H,2,4,10H2,1H3;2*1H.
What are the key properties of ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride?
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride has a molecular weight of 253.13 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 140963506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).