2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile

C16H23N3 — CID 65255369

IUPAC2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
SMILESCC(C)(C#N)CCCN1CCNCc2ccccc21
InChIInChI=1S/C16H23N3/c1-16(2,13-17)8-5-10-19-11-9-18-12-14-6-3-4-7-15(14)19/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyAJKWYPMDVFSRBS-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.93
Rot. Bonds4

About 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile

2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile (PubChem CID 65255369) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
PubChem CID65255369
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
SMILESCC(C)(C#N)CCCN1CCNCc2ccccc21
InChIInChI=1S/C16H23N3/c1-16(2,13-17)8-5-10-19-11-9-18-12-14-6-3-4-7-15(14)19/h3-4,6-7,18H,5,8-12H2,1-2H3
InChIKeyAJKWYPMDVFSRBS-UHFFFAOYSA-N
XLogP2.93
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile (CID 65255369) is 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile is CC(C)(C#N)CCCN1CCNCc2ccccc21.
What is the InChIKey of 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile?
The InChIKey is AJKWYPMDVFSRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,13-17)8-5-10-19-11-9-18-12-14-6-3-4-7-15(14)19/h3-4,6-7,18H,5,8-12H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile?
2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile has a molecular weight of 257.38 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile is sourced from PubChem (CID 65255369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).