2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide

C12H15N3O — CID 104860710

IUPAC2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide
SMILESC#CCCCNC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H15N3O/c1-2-3-4-6-15-12(16)10-5-7-14-11(8-10)9-13/h1,5,7-8H,3-4,6,9,13H2,(H,15,16)
InChIKeyLROHIEKJGVJLRL-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.68
Rot. Bonds5

About 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide

2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide (PubChem CID 104860710) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide
PubChem CID104860710
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide
SMILESC#CCCCNC(=O)c1ccnc(CN)c1
InChIInChI=1S/C12H15N3O/c1-2-3-4-6-15-12(16)10-5-7-14-11(8-10)9-13/h1,5,7-8H,3-4,6,9,13H2,(H,15,16)
InChIKeyLROHIEKJGVJLRL-UHFFFAOYSA-N
XLogP0.68
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-(aminomethyl)pyridine-4-carboxamide
CID 114326296
2-(aminomethyl)-N-[3-(2-methoxyethoxy)propyl]pyridine-4-carboxamide
CID 114326285
2-(aminomethyl)-N-(2-methylsulfanylethyl)pyridine-4-carboxamide
CID 114326601
2-(aminomethyl)-N-(2-methylsulfonylethyl)pyridine-4-carboxamide
CID 114325900
2-(aminomethyl)-N-[(1-hydroxycyclopentyl)methyl]pyridine-4-carboxamide
CID 114326678
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
2-(aminomethyl)-N-(2-ethylsulfinylethyl)pyridine-4-carboxamide
CID 104844461
2-(aminomethyl)-N-[2-(2-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 112529343
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
2-(aminomethyl)-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 112530316
2-(aminomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide
CID 114325905

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide (CID 104860710) is 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide is C#CCCCNC(=O)c1ccnc(CN)c1.
What is the InChIKey of 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide?
The InChIKey is LROHIEKJGVJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-2-3-4-6-15-12(16)10-5-7-14-11(8-10)9-13/h1,5,7-8H,3-4,6,9,13H2,(H,15,16).
What are the key properties of 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide?
2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide has a molecular weight of 217.27 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide is sourced from PubChem (CID 104860710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).