6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile

C16H29N3 — CID 106709210

IUPAC6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNC1CCN2CCCCC12
InChIInChI=1S/C16H29N3/c1-16(2,13-17)9-4-5-10-18-14-8-12-19-11-6-3-7-15(14)19/h14-15,18H,3-12H2,1-2H3
InChIKeyWGQBUMRCMWBDNW-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.92
Rot. Bonds6

About 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile

6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile (PubChem CID 106709210) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile
PubChem CID106709210
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCNC1CCN2CCCCC12
InChIInChI=1S/C16H29N3/c1-16(2,13-17)9-4-5-10-18-14-8-12-19-11-6-3-7-15(14)19/h14-15,18H,3-12H2,1-2H3
InChIKeyWGQBUMRCMWBDNW-UHFFFAOYSA-N
XLogP2.92
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aR)-4a-methyl-1-propan-2-yl-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 58438441
6,7-Ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 68377020
(4aS,7aS)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
CID 89245909
6-Nonan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678633
(4aS,7aR)-4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
CID 141825220
4a,6-dimethyl-2,3,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridine
CID 143005800
8-Methyl-2,9-diazaspiro[4.5]decane-3-carbonitrile
CID 143912852
6-Tert-butyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine;ethane
CID 145371258
6-Tert-butyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 145371259
N-(2-methylpentyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694212
N-(2,6-dimethylheptan-4-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694218
N-(5-methylhexan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 43694367

Frequently Asked Questions

What is the IUPAC name of 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile (CID 106709210) is 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCNC1CCN2CCCCC12.
What is the InChIKey of 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile?
The InChIKey is WGQBUMRCMWBDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-16(2,13-17)9-4-5-10-18-14-8-12-19-11-6-3-7-15(14)19/h14-15,18H,3-12H2,1-2H3.
What are the key properties of 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile?
6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile has a molecular weight of 263.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106709210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).