3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

C21H27NO — CID 11630954

IUPAC3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)CN1CCc2ccc(OCc3ccccc3)cc2CC1
InChIInChI=1S/C21H27NO/c1-17(2)15-22-12-10-19-8-9-21(14-20(19)11-13-22)23-16-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyMUNIRXMXIZQSSD-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.32
Rot. Bonds5

About 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine

3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 11630954) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID11630954
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC(C)CN1CCc2ccc(OCc3ccccc3)cc2CC1
InChIInChI=1S/C21H27NO/c1-17(2)15-22-12-10-19-8-9-21(14-20(19)11-13-22)23-16-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3
InChIKeyMUNIRXMXIZQSSD-UHFFFAOYSA-N
XLogP4.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 11630954) is 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is CC(C)CN1CCc2ccc(OCc3ccccc3)cc2CC1.
What is the InChIKey of 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MUNIRXMXIZQSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-17(2)15-22-12-10-19-8-9-21(14-20(19)11-13-22)23-16-18-6-4-3-5-7-18/h3-9,14,17H,10-13,15-16H2,1-2H3.
What are the key properties of 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 309.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 11630954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).