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

C17H24BrClN2 — CID 81251679

IUPACN-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2Nc1ccc(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2/c1-11(2)21-9-12-4-3-5-13(10-21)17(12)20-16-7-6-14(19)8-15(16)18/h6-8,11-13,17,20H,3-5,9-10H2,1-2H3
InChIKeyYDHFXJJEMHAKSC-UHFFFAOYSA-N
MW371.75 g/mol
LogP5.02
Rot. Bonds3

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

N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (PubChem CID 81251679) has the molecular formula C17H24BrClN2 and a molecular weight of 371.75 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
PubChem CID81251679
Molecular FormulaC17H24BrClN2
Molecular Weight371.75 g/mol
Exact Mass370.08
IUPAC NameN-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
SMILESCC(C)N1CC2CCCC(C1)C2Nc1ccc(Cl)cc1Br
InChIInChI=1S/C17H24BrClN2/c1-11(2)21-9-12-4-3-5-13(10-21)17(12)20-16-7-6-14(19)8-15(16)18/h6-8,11-13,17,20H,3-5,9-10H2,1-2H3
InChIKeyYDHFXJJEMHAKSC-UHFFFAOYSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.75
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 63423005
N-(4-bromo-2-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 63419110
N-(3,5-dimethylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 63422604
N-(3-fluoro-5-methylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 79041511
2-bromo-4-chloro-N-propan-2-ylaniline
CID 58692387
N-(3-ethynylphenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 61240413
2-bromo-4-chloro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 81263405
N-(2-bromo-4-chlorophenyl)thian-4-amine
CID 81263833
N-[(1S)-1-phenylethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 81350353
N-[2-(5-bromothiophen-2-yl)ethyl]-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine
CID 106043195
N-(2-bromo-4-chlorophenyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 81264327
1-methyl-3-[(3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl)amino]pyrrolidin-2-one
CID 106252950

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine (CID 81251679) is N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is CC(C)N1CC2CCCC(C1)C2Nc1ccc(Cl)cc1Br.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
The InChIKey is YDHFXJJEMHAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN2/c1-11(2)21-9-12-4-3-5-13(10-21)17(12)20-16-7-6-14(19)8-15(16)18/h6-8,11-13,17,20H,3-5,9-10H2,1-2H3.
What are the key properties of N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine?
N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine has a molecular weight of 371.75 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-amine is sourced from PubChem (CID 81251679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).