4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile

C13H23N3 — CID 82750370

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCN1CCC2CCCCC21
InChIInChI=1S/C13H23N3/c1-15-12(10-14)7-9-16-8-6-11-4-2-3-5-13(11)16/h11-13,15H,2-9H2,1H3
InChIKeyQZJNXJPZVLJKNK-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.75
Rot. Bonds4

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile (PubChem CID 82750370) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile
PubChem CID82750370
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile
SMILESCNC(C#N)CCN1CCC2CCCCC21
InChIInChI=1S/C13H23N3/c1-15-12(10-14)7-9-16-8-6-11-4-2-3-5-13(11)16/h11-13,15H,2-9H2,1H3
InChIKeyQZJNXJPZVLJKNK-UHFFFAOYSA-N
XLogP1.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(methylamino)butan-1-ol
CID 102728915
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-N-methylbutan-2-amine
CID 82747657
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
methyl 4-(2-cyclopentylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 63055166
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-aminobutanoic acid
CID 82750702
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(methylamino)propanenitrile
CID 115561380
4-(4-ethylpiperidin-1-yl)-2-(methylamino)butanenitrile
CID 63029104
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4,4-dimethylpentan-3-ol
CID 62623035
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propan-2-ol
CID 82749699
(3aR,7aR)-1-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 130723594
1-ethyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 524515

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile (CID 82750370) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile is CNC(C#N)CCN1CCC2CCCCC21.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile?
The InChIKey is QZJNXJPZVLJKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-15-12(10-14)7-9-16-8-6-11-4-2-3-5-13(11)16/h11-13,15H,2-9H2,1H3.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile has a molecular weight of 221.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(methylamino)butanenitrile is sourced from PubChem (CID 82750370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).