N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

C15H21N3O3 — CID 63671358

IUPACN-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1cc(N(C)C2CC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-17(13-7-10-3-4-11(8-13)16-10)12-5-6-14(18(19)20)15(9-12)21-2/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyHEUQIOZIMPWYKY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.32
Rot. Bonds4

About N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 63671358) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID63671358
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1cc(N(C)C2CC3CCC(C2)N3)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-17(13-7-10-3-4-11(8-13)16-10)12-5-6-14(18(19)20)15(9-12)21-2/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3
InChIKeyHEUQIOZIMPWYKY-UHFFFAOYSA-N
XLogP2.32
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-ethyl-N-(3-methoxy-4-nitrophenyl)piperidin-3-amine
CID 63670184
N-methyl-N-(5-methyl-4-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 83259622
6-[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472222
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119552123
3-methoxy-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978738
N-ethyl-3-methoxy-4-nitro-N-pyrrolidin-3-ylbenzamide
CID 104783801
1-(3-methoxy-4-nitrophenyl)-N,N-dimethylazetidin-3-amine
CID 178015607
N',N'-diethyl-N-(3-methoxy-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 144693023
N-(4-methoxy-2-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230837
2-(3-methoxy-4-nitrophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119442293
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 63671358) is N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is COc1cc(N(C)C2CC3CCC(C2)N3)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is HEUQIOZIMPWYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(13-7-10-3-4-11(8-13)16-10)12-5-6-14(18(19)20)15(9-12)21-2/h5-6,9-11,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 291.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-4-nitrophenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 63671358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).