5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile

C17H25N3 — CID 62231173

IUPAC5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCN1Cc2ccccc2C1
InChIInChI=1S/C17H25N3/c1-14(2)19-17(3,13-18)9-6-10-20-11-15-7-4-5-8-16(15)12-20/h4-5,7-8,14,19H,6,9-12H2,1-3H3
InChIKeyGJZSZVVNFCSIEU-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.06
Rot. Bonds6

About 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile

5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 62231173) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID62231173
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCN1Cc2ccccc2C1
InChIInChI=1S/C17H25N3/c1-14(2)19-17(3,13-18)9-6-10-20-11-15-7-4-5-8-16(15)12-20/h4-5,7-8,14,19H,6,9-12H2,1-3H3
InChIKeyGJZSZVVNFCSIEU-UHFFFAOYSA-N
XLogP3.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 62231173) is 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile is CC(C)NC(C)(C#N)CCCN1Cc2ccccc2C1.
What is the InChIKey of 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is GJZSZVVNFCSIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-14(2)19-17(3,13-18)9-6-10-20-11-15-7-4-5-8-16(15)12-20/h4-5,7-8,14,19H,6,9-12H2,1-3H3.
What are the key properties of 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 271.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 62231173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).