2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile

C14H19N3 — CID 64726912

IUPAC2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1Cc2ccccc2C1
InChIInChI=1S/C14H19N3/c1-11(7-14(2,16)10-15)17-8-12-5-3-4-6-13(12)9-17/h3-6,11H,7-9,16H2,1-2H3
InChIKeyVRCVFKOGRBTOQP-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.02
Rot. Bonds3

About 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile

2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile (PubChem CID 64726912) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile
PubChem CID64726912
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1Cc2ccccc2C1
InChIInChI=1S/C14H19N3/c1-11(7-14(2,16)10-15)17-8-12-5-3-4-6-13(12)9-17/h3-6,11H,7-9,16H2,1-2H3
InChIKeyVRCVFKOGRBTOQP-UHFFFAOYSA-N
XLogP2.02
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile (CID 64726912) is 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)N1Cc2ccccc2C1.
What is the InChIKey of 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile?
The InChIKey is VRCVFKOGRBTOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(7-14(2,16)10-15)17-8-12-5-3-4-6-13(12)9-17/h3-6,11H,7-9,16H2,1-2H3.
What are the key properties of 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile?
2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile has a molecular weight of 229.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile is sourced from PubChem (CID 64726912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).