3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile

C14H15N3 — CID 66402324

IUPAC3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1cccn1Cc1cccc(C#N)c1
InChIInChI=1S/C14H15N3/c1-16-10-14-6-3-7-17(14)11-13-5-2-4-12(8-13)9-15/h2-8,16H,10-11H2,1H3
InChIKeyKABATADYOWOQBC-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.13
Rot. Bonds4

About 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile

3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66402324) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID66402324
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCNCc1cccn1Cc1cccc(C#N)c1
InChIInChI=1S/C14H15N3/c1-16-10-14-6-3-7-17(14)11-13-5-2-4-12(8-13)9-15/h2-8,16H,10-11H2,1H3
InChIKeyKABATADYOWOQBC-UHFFFAOYSA-N
XLogP2.13
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
3-[[2-[1-(propylamino)ethyl]pyrrol-1-yl]methyl]benzonitrile
CID 79102578
3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66412370
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
3-(methylaminomethoxymethyl)benzonitrile
CID 175011746
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzonitrile
CID 82561391
3-[[2-(aminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221228
1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 79702419

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile (CID 66402324) is 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is CNCc1cccn1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is KABATADYOWOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-16-10-14-6-3-7-17(14)11-13-5-2-4-12(8-13)9-15/h2-8,16H,10-11H2,1H3.
What are the key properties of 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile?
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 225.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66402324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).