3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile

C18H19N3 — CID 107388954

IUPAC3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cccc(C#N)c2)c2ccccc2CN1
InChIInChI=1S/C18H19N3/c1-14-12-21(13-16-6-4-5-15(9-16)10-19)18-8-3-2-7-17(18)11-20-14/h2-9,14,20H,11-13H2,1H3
InChIKeyTYPFGJOICJUPBR-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.06
Rot. Bonds2

About 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile

3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile (PubChem CID 107388954) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
PubChem CID107388954
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
SMILESCC1CN(Cc2cccc(C#N)c2)c2ccccc2CN1
InChIInChI=1S/C18H19N3/c1-14-12-21(13-16-6-4-5-15(9-16)10-19)18-8-3-2-7-17(18)11-20-14/h2-9,14,20H,11-13H2,1H3
InChIKeyTYPFGJOICJUPBR-UHFFFAOYSA-N
XLogP3.06
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile (CID 107388954) is 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile is CC1CN(Cc2cccc(C#N)c2)c2ccccc2CN1.
What is the InChIKey of 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile?
The InChIKey is TYPFGJOICJUPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-14-12-21(13-16-6-4-5-15(9-16)10-19)18-8-3-2-7-17(18)11-20-14/h2-9,14,20H,11-13H2,1H3.
What are the key properties of 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile?
3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 107388954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).