N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

C16H23BrN2 — CID 43763522

IUPACN-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC(NC1CN2CCC1CC2)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2/c1-2-15(13-4-3-5-14(17)10-13)18-16-11-19-8-6-12(16)7-9-19/h3-5,10,12,15-16,18H,2,6-9,11H2,1H3
InChIKeySWVZNORHYXAPAH-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.58
Rot. Bonds4

About N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine

N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43763522) has the molecular formula C16H23BrN2 and a molecular weight of 323.28 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43763522
Molecular FormulaC16H23BrN2
Molecular Weight323.28 g/mol
Exact Mass322.10
IUPAC NameN-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCCC(NC1CN2CCC1CC2)c1cccc(Br)c1
InChIInChI=1S/C16H23BrN2/c1-2-15(13-4-3-5-14(17)10-13)18-16-11-19-8-6-12(16)7-9-19/h3-5,10,12,15-16,18H,2,6-9,11H2,1H3
InChIKeySWVZNORHYXAPAH-UHFFFAOYSA-N
XLogP3.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3,4-dichlorophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43763489
N-(1-phenylbutyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43195150
N-(1-phenylpropyl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364541
[2-[1-(3-bromophenyl)propylamino]cyclopentyl]methanol
CID 113262133
4-[1-(3-bromophenyl)propylamino]cyclohexan-1-ol
CID 43761707
N-[1-(3-bromophenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81297572
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
N-[1-(3-methoxyphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195069
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
1-(3-bromophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]propan-1-amine
CID 43764793
N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43195070
1-(3-bromophenyl)-3-(4-ethylpiperidin-1-yl)-N-methylpropan-1-amine
CID 62618283

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 43763522) is N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is CCC(NC1CN2CCC1CC2)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is SWVZNORHYXAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2/c1-2-15(13-4-3-5-14(17)10-13)18-16-11-19-8-6-12(16)7-9-19/h3-5,10,12,15-16,18H,2,6-9,11H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 323.28 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43763522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).