5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine

C24H31N — CID 68570864

IUPAC5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc(CC2CCN(CC3CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C24H31N/c1-3-9-20(10-4-1)17-22-15-16-25(18-21-11-5-2-6-12-21)19-23-13-7-8-14-24(22)23/h1,3-4,7-10,13-14,21-22H,2,5-6,11-12,15-19H2
InChIKeyIMCLEAOQRNFDSI-UHFFFAOYSA-N
MW333.52 g/mol
LogP5.80
Rot. Bonds4

About 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine

5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 68570864) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID68570864
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine
SMILESc1ccc(CC2CCN(CC3CCCCC3)Cc3ccccc32)cc1
InChIInChI=1S/C24H31N/c1-3-9-20(10-4-1)17-22-15-16-25(18-21-11-5-2-6-12-21)19-23-13-7-8-14-24(22)23/h1,3-4,7-10,13-14,21-22H,2,5-6,11-12,15-19H2
InChIKeyIMCLEAOQRNFDSI-UHFFFAOYSA-N
XLogP5.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine (CID 68570864) is 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine is c1ccc(CC2CCN(CC3CCCCC3)Cc3ccccc32)cc1.
What is the InChIKey of 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is IMCLEAOQRNFDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N/c1-3-9-20(10-4-1)17-22-15-16-25(18-21-11-5-2-6-12-21)19-23-13-7-8-14-24(22)23/h1,3-4,7-10,13-14,21-22H,2,5-6,11-12,15-19H2.
What are the key properties of 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine?
5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 333.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(cyclohexylmethyl)-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 68570864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).