1-(3,3-diphenylpropyl)azepane;hydrochloride

C21H28ClN — CID 3084164

IUPAC1-(3,3-diphenylpropyl)azepane;hydrochloride
SMILESCl.c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H27N.ClH/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,21H,1-2,9-10,15-18H2;1H
InChIKeyFQPKTVQUKHWXFF-UHFFFAOYSA-N
MW329.92 g/mol
LogP5.51
Rot. Bonds5

About 1-(3,3-diphenylpropyl)azepane;hydrochloride

1-(3,3-diphenylpropyl)azepane;hydrochloride (PubChem CID 3084164) has the molecular formula C21H28ClN and a molecular weight of 329.92 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)azepane;hydrochloride.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)azepane;hydrochloride
PubChem CID3084164
Molecular FormulaC21H28ClN
Molecular Weight329.92 g/mol
Exact Mass329.19
IUPAC Name1-(3,3-diphenylpropyl)azepane;hydrochloride
SMILESCl.c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C21H27N.ClH/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,21H,1-2,9-10,15-18H2;1H
InChIKeyFQPKTVQUKHWXFF-UHFFFAOYSA-N
XLogP5.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.92
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)azepane;hydrochloride?
The IUPAC name of 1-(3,3-diphenylpropyl)azepane;hydrochloride (CID 3084164) is 1-(3,3-diphenylpropyl)azepane;hydrochloride.
What is the SMILES notation for 1-(3,3-diphenylpropyl)azepane;hydrochloride?
The canonical SMILES for 1-(3,3-diphenylpropyl)azepane;hydrochloride is Cl.c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)azepane;hydrochloride?
The InChIKey is FQPKTVQUKHWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.ClH/c1-2-10-17-22(16-9-1)18-15-21(19-11-5-3-6-12-19)20-13-7-4-8-14-20;/h3-8,11-14,21H,1-2,9-10,15-18H2;1H.
What are the key properties of 1-(3,3-diphenylpropyl)azepane;hydrochloride?
1-(3,3-diphenylpropyl)azepane;hydrochloride has a molecular weight of 329.92 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)azepane;hydrochloride is sourced from PubChem (CID 3084164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).