N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine

C20H22Cl2N2O — CID 67329320

IUPACN-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine
SMILESClc1ccc(OC2CC3CCC(C2)N3NCc2ccccc2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O/c21-19-9-8-17(12-20(19)22)25-18-10-15-6-7-16(11-18)24(15)23-13-14-4-2-1-3-5-14/h1-5,8-9,12,15-16,18,23H,6-7,10-11,13H2
InChIKeySUROYEDKWDTEME-UHFFFAOYSA-N
MW377.31 g/mol
LogP5.07
Rot. Bonds5

About N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine

N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine (PubChem CID 67329320) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.31 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine
PubChem CID67329320
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.31 g/mol
Exact Mass376.11
IUPAC NameN-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine
SMILESClc1ccc(OC2CC3CCC(C2)N3NCc2ccccc2)cc1Cl
InChIInChI=1S/C20H22Cl2N2O/c21-19-9-8-17(12-20(19)22)25-18-10-15-6-7-16(11-18)24(15)23-13-14-4-2-1-3-5-14/h1-5,8-9,12,15-16,18,23H,6-7,10-11,13H2
InChIKeySUROYEDKWDTEME-UHFFFAOYSA-N
XLogP5.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine?
The IUPAC name of N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine (CID 67329320) is N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine.
What is the SMILES notation for N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine?
The canonical SMILES for N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine is Clc1ccc(OC2CC3CCC(C2)N3NCc2ccccc2)cc1Cl.
What is the InChIKey of N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine?
The InChIKey is SUROYEDKWDTEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c21-19-9-8-17(12-20(19)22)25-18-10-15-6-7-16(11-18)24(15)23-13-14-4-2-1-3-5-14/h1-5,8-9,12,15-16,18,23H,6-7,10-11,13H2.
What are the key properties of N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine?
N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine has a molecular weight of 377.31 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-amine is sourced from PubChem (CID 67329320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).