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

C16H18ClN — CID 2870942

IUPAC5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.c1ccc(C2CNCCc3ccccc32)cc1
InChIInChI=1S/C16H17N.ClH/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16;/h1-9,16-17H,10-12H2;1H
InChIKeyLZBVNUZIFAKAQI-UHFFFAOYSA-N
MW259.78 g/mol
LogP3.39
Rot. Bonds1

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

5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 2870942) has the molecular formula C16H18ClN and a molecular weight of 259.78 g/mol. Its IUPAC name is 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID2870942
Molecular FormulaC16H18ClN
Molecular Weight259.78 g/mol
Exact Mass259.11
IUPAC Name5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESCl.c1ccc(C2CNCCc3ccccc32)cc1
InChIInChI=1S/C16H17N.ClH/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16;/h1-9,16-17H,10-12H2;1H
InChIKeyLZBVNUZIFAKAQI-UHFFFAOYSA-N
XLogP3.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 2870942) is 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is Cl.c1ccc(C2CNCCc3ccccc32)cc1.
What is the InChIKey of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is LZBVNUZIFAKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N.ClH/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16;/h1-9,16-17H,10-12H2;1H.
What are the key properties of 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 259.78 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 2870942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).