3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile

C17H17N3 — CID 63101547

IUPAC3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCNCc3ccccc32)c1
InChIInChI=1S/C17H17N3/c18-11-14-4-3-5-15(10-14)13-20-9-8-19-12-16-6-1-2-7-17(16)20/h1-7,10,19H,8-9,12-13H2
InChIKeyIDQBPQRNBZEIBZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.67
Rot. Bonds2

About 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile

3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile (PubChem CID 63101547) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile
PubChem CID63101547
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile
SMILESN#Cc1cccc(CN2CCNCc3ccccc32)c1
InChIInChI=1S/C17H17N3/c18-11-14-4-3-5-15(10-14)13-20-9-8-19-12-16-6-1-2-7-17(16)20/h1-7,10,19H,8-9,12-13H2
InChIKeyIDQBPQRNBZEIBZ-UHFFFAOYSA-N
XLogP2.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile
CID 63881394
3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
CID 107388954
1-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63100409
3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzamide
CID 63101425
1-[(3,5-dimethylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101553
1-(3-fluoropropyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 81114013
1-(2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101061
1-[(4-propan-2-ylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 63101546
N,N-dimethyl-4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)aniline
CID 63101468
2,2-dimethyl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)pentanenitrile
CID 65255369
1-[(5-chloro-2-fluorophenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 114857901
1-[(3-cyanophenyl)methyl]-N,N-dimethyl-2,3-dihydroindole-5-sulfonamide
CID 26570254

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile?
The IUPAC name of 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile (CID 63101547) is 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile?
The canonical SMILES for 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile is N#Cc1cccc(CN2CCNCc3ccccc32)c1.
What is the InChIKey of 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile?
The InChIKey is IDQBPQRNBZEIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c18-11-14-4-3-5-15(10-14)13-20-9-8-19-12-16-6-1-2-7-17(16)20/h1-7,10,19H,8-9,12-13H2.
What are the key properties of 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile?
3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 63101547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).