N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C14H18N2O4 — CID 80715159

IUPACN-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1CC2CCC1O2
InChIInChI=1S/C14H18N2O4/c1-19-13-4-2-10(16(17)18)6-9(13)8-15-12-7-11-3-5-14(12)20-11/h2,4,6,11-12,14-15H,3,5,7-8H2,1H3
InChIKeyMZMJRXGOZLJMKU-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.01
Rot. Bonds5

About N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80715159) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80715159
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC NameN-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1CC2CCC1O2
InChIInChI=1S/C14H18N2O4/c1-19-13-4-2-10(16(17)18)6-9(13)8-15-12-7-11-3-5-14(12)20-11/h2,4,6,11-12,14-15H,3,5,7-8H2,1H3
InChIKeyMZMJRXGOZLJMKU-UHFFFAOYSA-N
XLogP2.01
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.01
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-[(2-methoxy-5-nitrophenyl)methyl]-2-methylcyclohexan-1-amine
CID 2988984
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601911
N-[(2-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-4-amine
CID 43615162
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601702
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
(1R)-1-cyclohexyl-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 81388796
2-cyclopropyl-N-[(2-methoxy-5-nitrophenyl)methyl]pyrimidin-4-amine
CID 133298096
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80715159) is N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is COc1ccc([N+](=O)[O-])cc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is MZMJRXGOZLJMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-19-13-4-2-10(16(17)18)6-9(13)8-15-12-7-11-3-5-14(12)20-11/h2,4,6,11-12,14-15H,3,5,7-8H2,1H3.
What are the key properties of N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 278.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-nitrophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80715159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).