1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid

C13H19N3O2 — CID 123851313

IUPAC1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid
SMILESNCc1ccc(N2CCCC(C(=O)O)CC2)nc1
InChIInChI=1S/C13H19N3O2/c14-8-10-3-4-12(15-9-10)16-6-1-2-11(5-7-16)13(17)18/h3-4,9,11H,1-2,5-8,14H2,(H,17,18)
InChIKeyWWTLXZXICARHAC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.23
Rot. Bonds3

About 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid

1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid (PubChem CID 123851313) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid
PubChem CID123851313
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid
SMILESNCc1ccc(N2CCCC(C(=O)O)CC2)nc1
InChIInChI=1S/C13H19N3O2/c14-8-10-3-4-12(15-9-10)16-6-1-2-11(5-7-16)13(17)18/h3-4,9,11H,1-2,5-8,14H2,(H,17,18)
InChIKeyWWTLXZXICARHAC-UHFFFAOYSA-N
XLogP1.23
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(aminomethyl)-2-pyridinyl]-N-methylpiperidine-3-carboxamide
CID 103194591
[6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-pyridinyl]methanamine
CID 63007762
6-(4-carboxypiperidin-1-yl)pyridine-3-carboxylic acid
CID 71212709
1-(5-hydroxy-2-pyridinyl)piperidine-4-carboxylic acid
CID 67234813
1-(5-acetyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 66656112
4-[5-(aminomethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 107355690
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048
1-[5-(aminomethyl)-2-pyridinyl]-N,N-dimethylpiperidin-4-amine;dihydrochloride
CID 69277737
1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 146344171
[6-(1,4-oxazepan-4-yl)-3-pyridinyl]methanamine
CID 62988943
1-[5-(aminomethyl)-2-pyridinyl]-3-ethoxypiperidine-2-carboxylic acid
CID 90455756
[6-(1,1-dioxo-1,4-thiazinan-4-yl)-3-pyridinyl]methanamine
CID 43581088

Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid?
The IUPAC name of 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid (CID 123851313) is 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid.
What is the SMILES notation for 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid?
The canonical SMILES for 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid is NCc1ccc(N2CCCC(C(=O)O)CC2)nc1.
What is the InChIKey of 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid?
The InChIKey is WWTLXZXICARHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-8-10-3-4-12(15-9-10)16-6-1-2-11(5-7-16)13(17)18/h3-4,9,11H,1-2,5-8,14H2,(H,17,18).
What are the key properties of 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid?
1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)-2-pyridinyl]azepane-4-carboxylic acid is sourced from PubChem (CID 123851313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).