N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

C17H25NO — CID 64863597

IUPACN-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(NC2C3CCCOC3C2(C)C)cc1C
InChIInChI=1S/C17H25NO/c1-11-7-8-13(10-12(11)2)18-15-14-6-5-9-19-16(14)17(15,3)4/h7-8,10,14-16,18H,5-6,9H2,1-4H3
InChIKeyQLYAHYIGAXPIPG-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.92
Rot. Bonds2

About N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine

N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (PubChem CID 64863597) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
PubChem CID64863597
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
SMILESCc1ccc(NC2C3CCCOC3C2(C)C)cc1C
InChIInChI=1S/C17H25NO/c1-11-7-8-13(10-12(11)2)18-15-14-6-5-9-19-16(14)17(15,3)4/h7-8,10,14-16,18H,5-6,9H2,1-4H3
InChIKeyQLYAHYIGAXPIPG-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The IUPAC name of N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine (CID 64863597) is N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The canonical SMILES for N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is Cc1ccc(NC2C3CCCOC3C2(C)C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
The InChIKey is QLYAHYIGAXPIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-11-7-8-13(10-12(11)2)18-15-14-6-5-9-19-16(14)17(15,3)4/h7-8,10,14-16,18H,5-6,9H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine?
N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine has a molecular weight of 259.39 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 64863597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).