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

C14H19N3 — CID 115311358

IUPAC5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
SMILESN#CCCCCN1CCCNc2ccccc21
InChIInChI=1S/C14H19N3/c15-9-4-1-5-11-17-12-6-10-16-13-7-2-3-8-14(13)17/h2-3,7-8,16H,1,4-6,10-12H2
InChIKeyLFBINKFJRGKKLS-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.00
Rot. Bonds4

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

5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile (PubChem CID 115311358) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile.

Molecular Properties

Compound Name5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
PubChem CID115311358
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
SMILESN#CCCCCN1CCCNc2ccccc21
InChIInChI=1S/C14H19N3/c15-9-4-1-5-11-17-12-6-10-16-13-7-2-3-8-14(13)17/h2-3,7-8,16H,1,4-6,10-12H2
InChIKeyLFBINKFJRGKKLS-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
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-heptyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 64851622
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine
CID 117015745
4-(3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1H-quinoxaline
CID 54961069
5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 65170568
2-[2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethoxy]ethanol
CID 64851241
4-fluoro-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)benzonitrile
CID 115311380
4-(2-oxo-3,4-dihydroquinoxalin-1-yl)butanenitrile
CID 62876473
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
CID 114337332
4-(2,2-difluoroethyl)-2,3-dihydro-1H-quinoxaline
CID 60922941
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
CID 114496626
1-phenylmethoxy-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-2-ol
CID 136562043

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile?
The IUPAC name of 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile (CID 115311358) is 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile.
What is the SMILES notation for 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile?
The canonical SMILES for 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile is N#CCCCCN1CCCNc2ccccc21.
What is the InChIKey of 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile?
The InChIKey is LFBINKFJRGKKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c15-9-4-1-5-11-17-12-6-10-16-13-7-2-3-8-14(13)17/h2-3,7-8,16H,1,4-6,10-12H2.
What are the key properties of 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile?
5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile has a molecular weight of 229.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile is sourced from PubChem (CID 115311358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).