N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

C15H20ClN3O2 — CID 53302995

IUPACN-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1c(Cl)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C15H20ClN3O2/c1-18-11-4-2-5-12(18)9-10(8-11)17-15-13(16)6-3-7-14(15)19(20)21/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3
InChIKeySEIBHGBROVIFMB-UHFFFAOYSA-N
MW309.80 g/mol
LogP3.68
Rot. Bonds3

About N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine

N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (PubChem CID 53302995) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.

Molecular Properties

Compound NameN-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
PubChem CID53302995
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC NameN-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
SMILESCN1C2CCCC1CC(Nc1c(Cl)cccc1[N+](=O)[O-])C2
InChIInChI=1S/C15H20ClN3O2/c1-18-11-4-2-5-12(18)9-10(8-11)17-15-13(16)6-3-7-14(15)19(20)21/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3
InChIKeySEIBHGBROVIFMB-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

2-chloro-N-cyclobutyl-6-nitroaniline
CID 62416552
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
2-chloro-N-(2,2-dimethylcyclohexyl)-6-nitroaniline
CID 79870217
3-(2-methyl-6-nitroanilino)cyclohexane-1-carboxylic acid
CID 115551068
2-chloro-6-nitro-N-[3-(1,2,4-triazol-1-ylmethyl)cyclobutyl]aniline
CID 166278833
9-methyl-N-(4-methyl-5-nitro-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-amine
CID 79165263
N-(2-chloro-6-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 63541987
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
CID 102554767
N-(3,4-dimethylcyclohexyl)-2-methyl-6-nitroaniline
CID 115551488
2-chloro-6-nitro-N-(1-piperidin-1-ylpropan-2-yl)aniline
CID 62085677
2-chloro-N-[(2-methylcyclohexyl)methyl]-6-nitroaniline
CID 55224392

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The IUPAC name of N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine (CID 53302995) is N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine.
What is the SMILES notation for N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The canonical SMILES for N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is CN1C2CCCC1CC(Nc1c(Cl)cccc1[N+](=O)[O-])C2.
What is the InChIKey of N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
The InChIKey is SEIBHGBROVIFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-18-11-4-2-5-12(18)9-10(8-11)17-15-13(16)6-3-7-14(15)19(20)21/h3,6-7,10-12,17H,2,4-5,8-9H2,1H3.
What are the key properties of N-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine?
N-(2-chloro-6-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-(2-chloro-6-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine is sourced from PubChem (CID 53302995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).