6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile

C15H25N3 — CID 106714533

IUPAC6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(N)Cc1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C15H25N3/c1-13(17)10-14-6-9-18(11-14)8-5-4-7-15(2,3)12-16/h6,9,11,13H,4-5,7-8,10,17H2,1-3H3
InChIKeyDJGNRLQOSLRGGU-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.10
Rot. Bonds7

About 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile

6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106714533) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106714533
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(N)Cc1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C15H25N3/c1-13(17)10-14-6-9-18(11-14)8-5-4-7-15(2,3)12-16/h6,9,11,13H,4-5,7-8,10,17H2,1-3H3
InChIKeyDJGNRLQOSLRGGU-UHFFFAOYSA-N
XLogP3.10
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
CID 106713566
2,2-dimethyl-6-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]hexanenitrile
CID 106713558
5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79104614
1-(1-propylpyrrol-3-yl)propan-2-amine
CID 14739640
4-[3-(2-aminoethyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 66406037
4-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-2,2-dimethylbutanenitrile
CID 79097038
2,2-dimethyl-4-[3-[(2-methylpropylamino)methyl]pyrrol-1-yl]butanenitrile
CID 66404601
1-[1-(2-methylpropyl)pyrrol-3-yl]propan-2-amine
CID 66406296
4-[[3-(2-aminopropyl)pyrrol-1-yl]methyl]benzonitrile
CID 66404684
1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]propan-2-amine
CID 66406500
6-[4-(2-aminopropyl)-2-bromophenoxy]-2,2-dimethylhexanenitrile
CID 106713619
1-[1-(2-pyridin-4-ylethyl)pyrrol-3-yl]propan-2-amine
CID 66406292

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile (CID 106714533) is 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile is CC(N)Cc1ccn(CCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is DJGNRLQOSLRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-13(17)10-14-6-9-18(11-14)8-5-4-7-15(2,3)12-16/h6,9,11,13H,4-5,7-8,10,17H2,1-3H3.
What are the key properties of 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 247.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-aminopropyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106714533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).