6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile

C17H23N3 — CID 106713590

IUPAC6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ccc2cc(CN)ccc21
InChIInChI=1S/C17H23N3/c1-17(2,13-19)8-3-4-9-20-10-7-15-11-14(12-18)5-6-16(15)20/h5-7,10-11H,3-4,8-9,12,18H2,1-2H3
InChIKeyPQPVPYRFPUAOOA-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.82
Rot. Bonds6

About 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile

6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile (PubChem CID 106713590) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile
PubChem CID106713590
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1ccc2cc(CN)ccc21
InChIInChI=1S/C17H23N3/c1-17(2,13-19)8-3-4-9-20-10-7-15-11-14(12-18)5-6-16(15)20/h5-7,10-11H,3-4,8-9,12,18H2,1-2H3
InChIKeyPQPVPYRFPUAOOA-UHFFFAOYSA-N
XLogP3.82
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.82
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

2,2-dimethyl-5-[5-(methylaminomethyl)indol-1-yl]pentanenitrile
CID 102915726
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
2,2-dimethyl-5-(5-propoxyindol-1-yl)pentanenitrile
CID 116625622
2,2-dimethyl-6-(6-nitroindol-1-yl)hexanenitrile
CID 106714558
5-[7-(aminomethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102913556
3-[5-(aminomethyl)indol-1-yl]-N,N-dimethylpropanamide
CID 102915506
2,2-dimethyl-5-(6-nitroindol-1-yl)pentanenitrile
CID 116621000
2,2-dimethyl-6-(2-methylindol-1-yl)hexanenitrile
CID 106714540
1-(1-hept-6-enylindol-5-yl)-N-methylmethanamine
CID 107010388
2-[2-[5-(aminomethyl)indol-1-yl]ethoxy]ethanol
CID 102915452
5-[7-(2-aminoethyl)indol-1-yl]-2,2-dimethylpentanenitrile
CID 102917116
2-[5-(aminomethyl)indol-1-yl]-N-(2-cyanoethyl)acetamide
CID 102915421

Frequently Asked Questions

What is the IUPAC name of 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile (CID 106713590) is 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1ccc2cc(CN)ccc21.
What is the InChIKey of 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile?
The InChIKey is PQPVPYRFPUAOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2,13-19)8-3-4-9-20-10-7-15-11-14(12-18)5-6-16(15)20/h5-7,10-11H,3-4,8-9,12,18H2,1-2H3.
What are the key properties of 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile?
6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile has a molecular weight of 269.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(aminomethyl)indol-1-yl]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).