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

C14H23N3 — CID 106713566

IUPAC6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(N)c1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-12(16)13-6-9-17(10-13)8-5-4-7-14(2,3)11-15/h6,9-10,12H,4-5,7-8,16H2,1-3H3
InChIKeyIGSDLFSJJBZTSH-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.23
Rot. Bonds6

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

6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106713566) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106713566
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(N)c1ccn(CCCCC(C)(C)C#N)c1
InChIInChI=1S/C14H23N3/c1-12(16)13-6-9-17(10-13)8-5-4-7-14(2,3)11-15/h6,9-10,12H,4-5,7-8,16H2,1-3H3
InChIKeyIGSDLFSJJBZTSH-UHFFFAOYSA-N
XLogP3.23
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile (CID 106713566) is 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile is CC(N)c1ccn(CCCCC(C)(C)C#N)c1.
What is the InChIKey of 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is IGSDLFSJJBZTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-12(16)13-6-9-17(10-13)8-5-4-7-14(2,3)11-15/h6,9-10,12H,4-5,7-8,16H2,1-3H3.
What are the key properties of 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile?
6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 233.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-aminoethyl)pyrrol-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).