3-[(5-amino-3-pyridinyl)methyl]benzonitrile

C13H11N3 — CID 25137340

IUPAC3-[(5-amino-3-pyridinyl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cncc(N)c2)c1
InChIInChI=1S/C13H11N3/c14-7-11-3-1-2-10(4-11)5-12-6-13(15)9-16-8-12/h1-4,6,8-9H,5,15H2
InChIKeyQGSCDWUJLSMCMJ-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.13
Rot. Bonds2

About 3-[(5-amino-3-pyridinyl)methyl]benzonitrile

3-[(5-amino-3-pyridinyl)methyl]benzonitrile (PubChem CID 25137340) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-[(5-amino-3-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-amino-3-pyridinyl)methyl]benzonitrile
PubChem CID25137340
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name3-[(5-amino-3-pyridinyl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cncc(N)c2)c1
InChIInChI=1S/C13H11N3/c14-7-11-3-1-2-10(4-11)5-12-6-13(15)9-16-8-12/h1-4,6,8-9H,5,15H2
InChIKeyQGSCDWUJLSMCMJ-UHFFFAOYSA-N
XLogP2.13
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
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3-[amino(dideuterio)methyl]benzonitrile
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3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
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3-[(3-trimethylsilyl-4-pyridinyl)methyl]benzonitrile
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zinc 3-(bromomethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-3-pyridinyl)methyl]benzonitrile?
The IUPAC name of 3-[(5-amino-3-pyridinyl)methyl]benzonitrile (CID 25137340) is 3-[(5-amino-3-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-amino-3-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-amino-3-pyridinyl)methyl]benzonitrile is N#Cc1cccc(Cc2cncc(N)c2)c1.
What is the InChIKey of 3-[(5-amino-3-pyridinyl)methyl]benzonitrile?
The InChIKey is QGSCDWUJLSMCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c14-7-11-3-1-2-10(4-11)5-12-6-13(15)9-16-8-12/h1-4,6,8-9H,5,15H2.
What are the key properties of 3-[(5-amino-3-pyridinyl)methyl]benzonitrile?
3-[(5-amino-3-pyridinyl)methyl]benzonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-3-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 25137340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).