(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H16BrN3O2 — CID 28527772

IUPAC(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16BrN3O2/c14-10-1-2-11(13(7-10)17(18)19)15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12,15H,3-6,8H2/t12-/m1/s1
InChIKeyKHDCMNPWGOFBCJ-GFCCVEGCSA-N
MW326.19 g/mol
LogP2.86
Rot. Bonds3

About (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine

(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 28527772) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID28527772
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16BrN3O2/c14-10-1-2-11(13(7-10)17(18)19)15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12,15H,3-6,8H2/t12-/m1/s1
InChIKeyKHDCMNPWGOFBCJ-GFCCVEGCSA-N
XLogP2.86
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43081409
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
(3S,4S)-4-(4-bromo-2-nitroanilino)-1-methylpiperidin-3-ol
CID 67336014
(3S,4S)-4-(4-bromo-2-nitroanilino)-3-hydroxypiperidine-1-carboxylic acid
CID 141359775
4-bromo-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-nitroaniline
CID 29030722
trans-(1R,2S)-2-(4-bromo-2-nitroanilino)cyclopentane-1-carbonitrile
CID 96525958
N-(4-bromo-2-nitrophenyl)-2-methylthian-3-amine
CID 79957032
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
(3S,4S)-4-(4-bromo-2-nitroanilino)piperidin-3-ol;hydrochloride
CID 131729090
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 28527772) is (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is O=[N+]([O-])c1cc(Br)ccc1N[C@@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is KHDCMNPWGOFBCJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c14-10-1-2-11(13(7-10)17(18)19)15-12-8-16-5-3-9(12)4-6-16/h1-2,7,9,12,15H,3-6,8H2/t12-/m1/s1.
What are the key properties of (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 326.19 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 28527772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).