8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C22H22ClNO — CID 16737353

IUPAC8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.c1ccc(Oc2ccc3c(c2)CCNCC3c2ccccc2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-3-7-17(8-4-1)22-16-23-14-13-18-15-20(11-12-21(18)22)24-19-9-5-2-6-10-19;/h1-12,15,22-23H,13-14,16H2;1H
InChIKeyZXPVCTZCMXQKMA-UHFFFAOYSA-N
MW351.88 g/mol
LogP5.18
Rot. Bonds3

About 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 16737353) has the molecular formula C22H22ClNO and a molecular weight of 351.88 g/mol. Its IUPAC name is 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID16737353
Molecular FormulaC22H22ClNO
Molecular Weight351.88 g/mol
Exact Mass351.14
IUPAC Name8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.c1ccc(Oc2ccc3c(c2)CCNCC3c2ccccc2)cc1
InChIInChI=1S/C22H21NO.ClH/c1-3-7-17(8-4-1)22-16-23-14-13-18-15-20(11-12-21(18)22)24-19-9-5-2-6-10-19;/h1-12,15,22-23H,13-14,16H2;1H
InChIKeyZXPVCTZCMXQKMA-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 16737353) is 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is Cl.c1ccc(Oc2ccc3c(c2)CCNCC3c2ccccc2)cc1.
What is the InChIKey of 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is ZXPVCTZCMXQKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO.ClH/c1-3-7-17(8-4-1)22-16-23-14-13-18-15-20(11-12-21(18)22)24-19-9-5-2-6-10-19;/h1-12,15,22-23H,13-14,16H2;1H.
What are the key properties of 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 351.88 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenoxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 16737353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).