N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C15H20ClN3O2 — CID 65470702

IUPACN-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1ccc(Cl)cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H20ClN3O2/c1-18-12-3-2-4-13(18)9-11(8-12)17-14-6-5-10(16)7-15(14)19(20)21/h5-7,11-13,17H,2-4,8-9H2,1H3
InChIKeyXHAAGCQBVSSPOT-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.68
Rot. Bonds3

About N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 65470702) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID65470702
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1ccc(Cl)cc1[N+](=O)[O-])C2
InChIInChI=1S/C15H20ClN3O2/c1-18-12-3-2-4-13(18)9-11(8-12)17-14-6-5-10(16)7-15(14)19(20)21/h5-7,11-13,17H,2-4,8-9H2,1H3
InChIKeyXHAAGCQBVSSPOT-UHFFFAOYSA-N
XLogP3.68
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 53.68
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'}

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Related Compounds

4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 53302995
4-chloro-2-nitro-N-(3-phenylcyclobutyl)aniline
CID 43686373
4-chloro-N-(2-methylsulfanylcyclopentyl)-2-nitroaniline
CID 103703976
N-(4-chloro-2-nitrophenyl)-2-thiaspiro[3.3]heptan-6-amine
CID 141428223
4-chloro-N-(2-ethylcyclohexyl)-2-nitroaniline
CID 55223833
(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
CID 125493217
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
CID 160654676
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 65470702) is N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(Nc1ccc(Cl)cc1[N+](=O)[O-])C2.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is XHAAGCQBVSSPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-18-12-3-2-4-13(18)9-11(8-12)17-14-6-5-10(16)7-15(14)19(20)21/h5-7,11-13,17H,2-4,8-9H2,1H3.
What are the key properties of N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine has a molecular weight of 309.80 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 65470702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).