N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine

C21H24BrN — CID 130431174

IUPACN-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine
SMILESBrc1ccc(C23CCC(NCc4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C21H24BrN/c22-19-8-6-18(7-9-19)20-10-13-21(14-11-20,15-12-20)23-16-17-4-2-1-3-5-17/h1-9,23H,10-16H2
InChIKeyBKTRUROWOFKBAM-UHFFFAOYSA-N
MW370.33 g/mol
LogP5.58
Rot. Bonds4

About N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine

N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine (PubChem CID 130431174) has the molecular formula C21H24BrN and a molecular weight of 370.33 g/mol. Its IUPAC name is N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound NameN-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine
PubChem CID130431174
Molecular FormulaC21H24BrN
Molecular Weight370.33 g/mol
Exact Mass369.11
IUPAC NameN-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine
SMILESBrc1ccc(C23CCC(NCc4ccccc4)(CC2)CC3)cc1
InChIInChI=1S/C21H24BrN/c22-19-8-6-18(7-9-19)20-10-13-21(14-11-20,15-12-20)23-16-17-4-2-1-3-5-17/h1-9,23H,10-16H2
InChIKeyBKTRUROWOFKBAM-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine?
The IUPAC name of N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine (CID 130431174) is N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine is Brc1ccc(C23CCC(NCc4ccccc4)(CC2)CC3)cc1.
What is the InChIKey of N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine?
The InChIKey is BKTRUROWOFKBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN/c22-19-8-6-18(7-9-19)20-10-13-21(14-11-20,15-12-20)23-16-17-4-2-1-3-5-17/h1-9,23H,10-16H2.
What are the key properties of N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine?
N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine has a molecular weight of 370.33 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-bromophenyl)bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 130431174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).