7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine

C15H20N2O3 — CID 64863890

IUPAC7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccc(NC2C3CCOC3C2(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c1-9-4-5-11(12(8-9)17(18)19)16-13-10-6-7-20-14(10)15(13,2)3/h4-5,8,10,13-14,16H,6-7H2,1-3H3
InChIKeyJBKFZBHKLFCENM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.13
Rot. Bonds3

About 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine

7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64863890) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound Name7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64863890
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCc1ccc(NC2C3CCOC3C2(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O3/c1-9-4-5-11(12(8-9)17(18)19)16-13-10-6-7-20-14(10)15(13,2)3/h4-5,8,10,13-14,16H,6-7H2,1-3H3
InChIKeyJBKFZBHKLFCENM-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.13
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-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(2-bromo-4-nitrophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64864392
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-hydroxy-4-nitrobenzamide
CID 102554705
4-methyl-2-nitro-N-(oxan-2-yloxy)aniline
CID 133389460
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
N-(2,5-dibromophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863321
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
N-(4-methyl-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599074
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
N-(4,5-dimethoxy-2-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863124
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 100894404
N-(3-fluoro-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 79054635

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64863890) is 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine is Cc1ccc(NC2C3CCOC3C2(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is JBKFZBHKLFCENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-9-4-5-11(12(8-9)17(18)19)16-13-10-6-7-20-14(10)15(13,2)3/h4-5,8,10,13-14,16H,6-7H2,1-3H3.
What are the key properties of 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine?
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 276.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64863890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).