[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone

C13H19N3O — CID 112530475

IUPAC[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone
SMILESNCc1cc(C(=O)N2CCCCCC2)ccn1
InChIInChI=1S/C13H19N3O/c14-10-12-9-11(5-6-15-12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,14H2
InChIKeyKJJDHBQEPPDOTI-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.56
Rot. Bonds2

About [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone

[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone (PubChem CID 112530475) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone
PubChem CID112530475
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone
SMILESNCc1cc(C(=O)N2CCCCCC2)ccn1
InChIInChI=1S/C13H19N3O/c14-10-12-9-11(5-6-15-12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,14H2
InChIKeyKJJDHBQEPPDOTI-UHFFFAOYSA-N
XLogP1.56
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-pyridinyl]-(azocan-1-yl)methanone
CID 114325572
N-[[4-(azepane-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530487
[2-(azepane-1-carbonyl)-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109080392
ethyl N-[[4-(piperidine-1-carbonyl)-2-pyridinyl]methyl]carbamate
CID 112530420
[2-(aminomethyl)-4-pyridinyl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 107220475
2-[4-[2-(aminomethyl)pyridine-4-carbonyl]piperazin-1-yl]-N-methylacetamide
CID 114325955
[2-(aminomethyl)-4-pyridinyl]-cyclohexylmethanone
CID 116601749
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
[2-(aminomethyl)-4-pyridinyl]-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82696757
1-[2-(aminomethyl)pyridine-4-carbonyl]pyrrolidine-2-carboxamide
CID 113277721
[2-(aminomethyl)-4-pyridinyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 113417381
azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
CID 4731353

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone (CID 112530475) is [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone is NCc1cc(C(=O)N2CCCCCC2)ccn1.
What is the InChIKey of [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone?
The InChIKey is KJJDHBQEPPDOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-10-12-9-11(5-6-15-12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,14H2.
What are the key properties of [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone?
[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone has a molecular weight of 233.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone is sourced from PubChem (CID 112530475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).