3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile

C14H19N3 — CID 62230818

IUPAC3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1Cc2ccccc2C1
InChIInChI=1S/C14H19N3/c1-11(2)16-14(7-15)10-17-8-12-5-3-4-6-13(12)9-17/h3-6,11,14,16H,8-10H2,1-2H3
InChIKeyIRPABTANFJHFNL-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.89
Rot. Bonds4

About 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile

3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 62230818) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID62230818
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1Cc2ccccc2C1
InChIInChI=1S/C14H19N3/c1-11(2)16-14(7-15)10-17-8-12-5-3-4-6-13(12)9-17/h3-6,11,14,16H,8-10H2,1-2H3
InChIKeyIRPABTANFJHFNL-UHFFFAOYSA-N
XLogP1.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile (CID 62230818) is 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)CN1Cc2ccccc2C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile?
The InChIKey is IRPABTANFJHFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11(2)16-14(7-15)10-17-8-12-5-3-4-6-13(12)9-17/h3-6,11,14,16H,8-10H2,1-2H3.
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile?
3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 229.33 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 62230818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).