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

C16H19N3 — CID 66399905

IUPAC2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCC(N)Cc1ccn(Cc2ccccc2C#N)c1
InChIInChI=1S/C16H19N3/c1-2-16(18)9-13-7-8-19(11-13)12-15-6-4-3-5-14(15)10-17/h3-8,11,16H,2,9,12,18H2,1H3
InChIKeyTUXGKDIYBGLFEK-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.69
Rot. Bonds5

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

2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66399905) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
PubChem CID66399905
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
SMILESCCC(N)Cc1ccn(Cc2ccccc2C#N)c1
InChIInChI=1S/C16H19N3/c1-2-16(18)9-13-7-8-19(11-13)12-15-6-4-3-5-14(15)10-17/h3-8,11,16H,2,9,12,18H2,1H3
InChIKeyTUXGKDIYBGLFEK-UHFFFAOYSA-N
XLogP2.69
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile (CID 66399905) is 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile is CCC(N)Cc1ccn(Cc2ccccc2C#N)c1.
What is the InChIKey of 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is TUXGKDIYBGLFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-16(18)9-13-7-8-19(11-13)12-15-6-4-3-5-14(15)10-17/h3-8,11,16H,2,9,12,18H2,1H3.
What are the key properties of 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile?
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 253.35 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66399905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).