3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile

C16H15N3O — CID 83119462

IUPAC3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H15N3O/c1-12(20)16-7-6-15(10-18-16)19(2)11-14-5-3-4-13(8-14)9-17/h3-8,10H,11H2,1-2H3
InChIKeyMDGVHCMKCFJWIR-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.79
Rot. Bonds4

About 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile

3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile (PubChem CID 83119462) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
PubChem CID83119462
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
SMILESCC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C16H15N3O/c1-12(20)16-7-6-15(10-18-16)19(2)11-14-5-3-4-13(8-14)9-17/h3-8,10H,11H2,1-2H3
InChIKeyMDGVHCMKCFJWIR-UHFFFAOYSA-N
XLogP2.79
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713
5-amino-N-[(3-cyanophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 81316278
N-[(3-cyanophenyl)methyl]-N-methyl-5-(methylamino)pyrazine-2-carboxamide
CID 107375530
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[(4-acetyl-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 62969511
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
5-amino-2-[(3-cyanophenyl)methyl-methylamino]pyridine-3-carboxamide
CID 62983154
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
CID 137015999
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
CID 115934917

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile (CID 83119462) is 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile is CC(=O)c1ccc(N(C)Cc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile?
The InChIKey is MDGVHCMKCFJWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-12(20)16-7-6-15(10-18-16)19(2)11-14-5-3-4-13(8-14)9-17/h3-8,10H,11H2,1-2H3.
What are the key properties of 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile?
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile has a molecular weight of 265.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 83119462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).