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

C21H25NO — CID 10244716

IUPAC3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C21H25NO/c1-2-5-17(6-3-1)16-23-21-10-9-18-11-13-22(20-7-4-8-20)14-12-19(18)15-21/h1-3,5-6,9-10,15,20H,4,7-8,11-14,16H2
InChIKeyIFLIPLANALCYLX-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.22
Rot. Bonds4

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

3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 10244716) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID10244716
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C21H25NO/c1-2-5-17(6-3-1)16-23-21-10-9-18-11-13-22(20-7-4-8-20)14-12-19(18)15-21/h1-3,5-6,9-10,15,20H,4,7-8,11-14,16H2
InChIKeyIFLIPLANALCYLX-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 10244716) is 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is c1ccc(COc2ccc3c(c2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IFLIPLANALCYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-2-5-17(6-3-1)16-23-21-10-9-18-11-13-22(20-7-4-8-20)14-12-19(18)15-21/h1-3,5-6,9-10,15,20H,4,7-8,11-14,16H2.
What are the key properties of 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 307.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 10244716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).