3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile

C13H13N3 — CID 66408745

IUPAC3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cc[nH]c2)c1
InChIInChI=1S/C13H13N3/c14-7-11-2-1-3-12(6-11)8-16-10-13-4-5-15-9-13/h1-6,9,15-16H,8,10H2
InChIKeyVGJNPXXVTSNDGN-UHFFFAOYSA-N
MW211.27 g/mol
LogP2.18
Rot. Bonds4

About 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile

3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile (PubChem CID 66408745) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
PubChem CID66408745
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1cccc(CNCc2cc[nH]c2)c1
InChIInChI=1S/C13H13N3/c14-7-11-2-1-3-12(6-11)8-16-10-13-4-5-15-9-13/h1-6,9,15-16H,8,10H2
InChIKeyVGJNPXXVTSNDGN-UHFFFAOYSA-N
XLogP2.18
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[(pyrimidin-5-ylmethylamino)methyl]benzonitrile
CID 55110281
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28670946
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(4-propan-2-ylphenyl)methylamino]methyl]benzonitrile
CID 60756462
4-[[(3-cyanophenyl)methylamino]methyl]pyridine-2-carbonitrile
CID 63883271
3-[[[4-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60751688
3-[[(2,4,5-trimethylphenyl)methylamino]methyl]benzonitrile
CID 60756328
3-[[[(E)-3-chloroprop-2-enyl]amino]methyl]benzonitrile
CID 107899724
3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile (CID 66408745) is 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile is N#Cc1cccc(CNCc2cc[nH]c2)c1.
What is the InChIKey of 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile?
The InChIKey is VGJNPXXVTSNDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3/c14-7-11-2-1-3-12(6-11)8-16-10-13-4-5-15-9-13/h1-6,9,15-16H,8,10H2.
What are the key properties of 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile?
3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile has a molecular weight of 211.27 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-pyrrol-3-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 66408745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).