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

C14H19N3O3 — CID 43081409

IUPACN-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-20-11-2-3-12(14(8-11)17(18)19)15-13-9-16-6-4-10(13)5-7-16/h2-3,8,10,13,15H,4-7,9H2,1H3
InChIKeyHLEJNAYPANIHEI-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.11
Rot. Bonds4

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

N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 43081409) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID43081409
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC NameN-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3/c1-20-11-2-3-12(14(8-11)17(18)19)15-13-9-16-6-4-10(13)5-7-16/h2-3,8,10,13,15H,4-7,9H2,1H3
InChIKeyHLEJNAYPANIHEI-UHFFFAOYSA-N
XLogP2.11
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-bromo-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28527772
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
4-methoxy-N-(2-methylsulfonylcyclopentyl)-2-nitroaniline
CID 65044475
N-(4-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121635
N-(2,6-dimethylcyclohexyl)-4-methoxy-2-nitroaniline
CID 43717852
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
4-(4-methoxy-2-nitroanilino)oxolane-3-carboxylic acid
CID 66238912
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
4-(4-methoxy-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 60808258
N-(5-methoxy-2-nitrophenyl)-1,3-dimethylpiperidin-4-amine
CID 114504788
1-acetyl-N-(4-methoxy-2-nitrophenyl)piperidine-4-carboxamide
CID 108804459
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 43081409) is N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc(NC2CN3CCC2CC3)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HLEJNAYPANIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-11-2-3-12(14(8-11)17(18)19)15-13-9-16-6-4-10(13)5-7-16/h2-3,8,10,13,15H,4-7,9H2,1H3.
What are the key properties of N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine?
N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 277.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 43081409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).