8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

C16H22N2O3 — CID 64865386

IUPAC8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCCOC21
InChIInChI=1S/C16H22N2O3/c1-16(2)14(12-7-5-9-21-15(12)16)17-10-11-6-3-4-8-13(11)18(19)20/h3-4,6,8,12,14-15,17H,5,7,9-10H2,1-2H3
InChIKeyREAAPTVSHJXWOE-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.89
Rot. Bonds4

About 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine

8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64865386) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64865386
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCCOC21
InChIInChI=1S/C16H22N2O3/c1-16(2)14(12-7-5-9-21-15(12)16)17-10-11-6-3-4-8-13(11)18(19)20/h3-4,6,8,12,14-15,17H,5,7,9-10H2,1-2H3
InChIKeyREAAPTVSHJXWOE-UHFFFAOYSA-N
XLogP2.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.89
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

7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863148
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
CID 75472031
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
N-(1,3-benzodioxol-4-ylmethyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64863249
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
N-(2-chloro-4-nitrophenyl)-2-[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]acetamide
CID 136546325
[4-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenyl]methanol
CID 107229831
3-methoxy-2,2-dimethyl-N-[(2-nitrophenyl)methyl]cyclobutan-1-amine
CID 103743244
N-[1-(2-chlorophenyl)propan-2-yl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865167
N-[(1,5-dimethylpyrazol-4-yl)methyl]-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 103851850
N-[(2-nitrophenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163634

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine (CID 64865386) is 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is CC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCCOC21.
What is the InChIKey of 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is REAAPTVSHJXWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2)14(12-7-5-9-21-15(12)16)17-10-11-6-3-4-8-13(11)18(19)20/h3-4,6,8,12,14-15,17H,5,7,9-10H2,1-2H3.
What are the key properties of 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine?
8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 290.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64865386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).