7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

C15H20N2O3 — CID 64863148

IUPAC7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCOC21
InChIInChI=1S/C15H20N2O3/c1-15(2)13(11-7-8-20-14(11)15)16-9-10-5-3-4-6-12(10)17(18)19/h3-6,11,13-14,16H,7-9H2,1-2H3
InChIKeyWYEUGNKQPSCCLN-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.50
Rot. Bonds4

About 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863148) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863148
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCOC21
InChIInChI=1S/C15H20N2O3/c1-15(2)13(11-7-8-20-14(11)15)16-9-10-5-3-4-6-12(10)17(18)19/h3-6,11,13-14,16H,7-9H2,1-2H3
InChIKeyWYEUGNKQPSCCLN-UHFFFAOYSA-N
XLogP2.50
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.50
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

8,8-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865386
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863105
2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenol
CID 115655104
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
N-[(4-chlorophenyl)methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864266
7,7-dimethyl-N-[2-(2-methylphenyl)ethyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79762694
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
3-methoxy-2,2-dimethyl-N-[(2-nitrophenyl)methyl]cyclobutan-1-amine
CID 103743244
(1S,5R,6R)-7,7-dimethyl-N-[[(2S,3R)-2-phenyloxolan-3-yl]methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 129328478
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
CID 97336239
2-[2-[[(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)amino]methyl]phenoxy]ethanol
CID 75472031

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863148) is 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(NCc2ccccc2[N+](=O)[O-])C2CCOC21.
What is the InChIKey of 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is WYEUGNKQPSCCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(2)13(11-7-8-20-14(11)15)16-9-10-5-3-4-6-12(10)17(18)19/h3-6,11,13-14,16H,7-9H2,1-2H3.
What are the key properties of 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 276.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-[(2-nitrophenyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).