8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

C27H29Cl2NO — CID 45262644

IUPAC8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28ClNO.ClH/c28-23-13-11-22(12-14-23)27(21-9-5-2-6-10-21)30-26-17-24-15-16-25(18-26)29(24)19-20-7-3-1-4-8-20;/h1-14,24-27H,15-19H2;1H
InChIKeyBEAHEILVIXIISI-UHFFFAOYSA-N
MW454.44 g/mol
LogP7.06
Rot. Bonds6

About 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride

8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 45262644) has the molecular formula C27H29Cl2NO and a molecular weight of 454.44 g/mol. Its IUPAC name is 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID45262644
Molecular FormulaC27H29Cl2NO
Molecular Weight454.44 g/mol
Exact Mass453.16
IUPAC Name8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H28ClNO.ClH/c28-23-13-11-22(12-14-23)27(21-9-5-2-6-10-21)30-26-17-24-15-16-25(18-26)29(24)19-20-7-3-1-4-8-20;/h1-14,24-27H,15-19H2;1H
InChIKeyBEAHEILVIXIISI-UHFFFAOYSA-N
XLogP7.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.44
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride (CID 45262644) is 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is Cl.Clc1ccc(C(OC2CC3CCC(C2)N3Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is BEAHEILVIXIISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO.ClH/c28-23-13-11-22(12-14-23)27(21-9-5-2-6-10-21)30-26-17-24-15-16-25(18-26)29(24)19-20-7-3-1-4-8-20;/h1-14,24-27H,15-19H2;1H.
What are the key properties of 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride?
8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 454.44 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-[(4-chlorophenyl)-phenylmethoxy]-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 45262644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).