5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile

C13H19N3 — CID 83212215

IUPAC5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile
SMILESN#CCCCCn1cc2c(c1)C(N)CCC2
InChIInChI=1S/C13H19N3/c14-7-2-1-3-8-16-9-11-5-4-6-13(15)12(11)10-16/h9-10,13H,1-6,8,15H2
InChIKeyZQNOWHLUUOLIRD-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.52
Rot. Bonds4

About 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile

5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile (PubChem CID 83212215) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile.

Molecular Properties

Compound Name5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile
PubChem CID83212215
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile
SMILESN#CCCCCn1cc2c(c1)C(N)CCC2
InChIInChI=1S/C13H19N3/c14-7-2-1-3-8-16-9-11-5-4-6-13(15)12(11)10-16/h9-10,13H,1-6,8,15H2
InChIKeyZQNOWHLUUOLIRD-UHFFFAOYSA-N
XLogP2.52
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.52
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

5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentan-1-ol
CID 83212759
2-(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetonitrile
CID 83208428
5-[4-(methylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]pentanenitrile
CID 83207690
2-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 114526233
4-(4-hydroxy-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)butanenitrile
CID 83209165
2-[1-[(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)methyl]cyclopropyl]acetonitrile
CID 83212476
2-(4,4-dimethylpentyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 114209708
2-(2-butoxyethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213099
2-(pyrimidin-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212352
2-(2-imidazol-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213019
3-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)-2-methylpropanamide
CID 83212936
2-(2-propan-2-yloxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208015

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile?
The IUPAC name of 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile (CID 83212215) is 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile.
What is the SMILES notation for 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile?
The canonical SMILES for 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile is N#CCCCCn1cc2c(c1)C(N)CCC2.
What is the InChIKey of 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile?
The InChIKey is ZQNOWHLUUOLIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c14-7-2-1-3-8-16-9-11-5-4-6-13(15)12(11)10-16/h9-10,13H,1-6,8,15H2.
What are the key properties of 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile?
5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)pentanenitrile is sourced from PubChem (CID 83212215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).