9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

C17H24BrClN2 — CID 81256584

IUPAC9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2/c1-2-8-20-13-10-14-4-3-5-15(11-13)21(14)17-7-6-12(19)9-16(17)18/h6-7,9,13-15,20H,2-5,8,10-11H2,1H3
InChIKeyITPOQEFFVAFGHX-UHFFFAOYSA-N
MW371.75 g/mol
LogP4.99
Rot. Bonds4

About 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine

9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 81256584) has the molecular formula C17H24BrClN2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound Name9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID81256584
Molecular FormulaC17H24BrClN2
Molecular Weight371.75 g/mol
Exact Mass370.08
IUPAC Name9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2/c1-2-8-20-13-10-14-4-3-5-15(11-13)21(14)17-7-6-12(19)9-16(17)18/h6-7,9,13-15,20H,2-5,8,10-11H2,1H3
InChIKeyITPOQEFFVAFGHX-UHFFFAOYSA-N
XLogP4.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4-chloro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714698
8-(4-chloro-2-methylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739651
9-(2-bromo-5-fluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107639383
8-(2-bromophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739604
9-(4-chloro-2-methylphenyl)-N-ethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714697
9-(5-fluoro-2-methylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714679
9-(2,3-difluorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713644
9-(2,3-dimethylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62714500
8-(2,4-dimethylphenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62739794
8-(2-bromo-4,6-difluorophenyl)-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62740896
9-(2-methylsulfanylphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 107646036
9-(2-methoxyphenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 62713435

Frequently Asked Questions

What is the IUPAC name of 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 81256584) is 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is CCCNC1CC2CCCC(C1)N2c1ccc(Cl)cc1Br.
What is the InChIKey of 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is ITPOQEFFVAFGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2/c1-2-8-20-13-10-14-4-3-5-15(11-13)21(14)17-7-6-12(19)9-16(17)18/h6-7,9,13-15,20H,2-5,8,10-11H2,1H3.
What are the key properties of 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine?
9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 371.75 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromo-4-chlorophenyl)-N-propyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 81256584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).