3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile

C15H18N2 — CID 67160773

IUPAC3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C15H18N2/c16-11-12-4-5-13-6-8-17(15-2-1-3-15)9-7-14(13)10-12/h4-5,10,15H,1-3,6-9H2
InChIKeyQBDOJVRZWAHOMY-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.51
Rot. Bonds1

About 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile

3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile (PubChem CID 67160773) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile.

Molecular Properties

Compound Name3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
PubChem CID67160773
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile
SMILESN#Cc1ccc2c(c1)CCN(C1CCC1)CC2
InChIInChI=1S/C15H18N2/c16-11-12-4-5-13-6-8-17(15-2-1-3-15)9-7-14(13)10-12/h4-5,10,15H,1-3,6-9H2
InChIKeyQBDOJVRZWAHOMY-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile?
The IUPAC name of 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile (CID 67160773) is 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile.
What is the SMILES notation for 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile?
The canonical SMILES for 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile is N#Cc1ccc2c(c1)CCN(C1CCC1)CC2.
What is the InChIKey of 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile?
The InChIKey is QBDOJVRZWAHOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c16-11-12-4-5-13-6-8-17(15-2-1-3-15)9-7-14(13)10-12/h4-5,10,15H,1-3,6-9H2.
What are the key properties of 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile?
3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile has a molecular weight of 226.32 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepine-7-carbonitrile is sourced from PubChem (CID 67160773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).