2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile

C14H21N3 — CID 84751682

IUPAC2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C#N)(Cc1ccc[nH]1)N1CCCCCC1
InChIInChI=1S/C14H21N3/c1-14(12-15,11-13-7-6-8-16-13)17-9-4-2-3-5-10-17/h6-8,16H,2-5,9-11H2,1H3
InChIKeyXTVHNRARMGVGTR-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.72
Rot. Bonds3

About 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile

2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile (PubChem CID 84751682) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
PubChem CID84751682
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile
SMILESCC(C#N)(Cc1ccc[nH]1)N1CCCCCC1
InChIInChI=1S/C14H21N3/c1-14(12-15,11-13-7-6-8-16-13)17-9-4-2-3-5-10-17/h6-8,16H,2-5,9-11H2,1H3
InChIKeyXTVHNRARMGVGTR-UHFFFAOYSA-N
XLogP2.72
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile (CID 84751682) is 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile is CC(C#N)(Cc1ccc[nH]1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile?
The InChIKey is XTVHNRARMGVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-14(12-15,11-13-7-6-8-16-13)17-9-4-2-3-5-10-17/h6-8,16H,2-5,9-11H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile?
2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-3-(1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 84751682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).