N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C17H21N3O — CID 64864855

IUPACN-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(-n3ccnc3)c2)C2CCOC21
InChIInChI=1S/C17H21N3O/c1-17(2)15(14-6-9-21-16(14)17)19-12-4-3-5-13(10-12)20-8-7-18-11-20/h3-5,7-8,10-11,14-16,19H,6,9H2,1-2H3
InChIKeyMHHSWPQTNOJENS-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.10
Rot. Bonds3

About N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864855) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864855
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(-n3ccnc3)c2)C2CCOC21
InChIInChI=1S/C17H21N3O/c1-17(2)15(14-6-9-21-16(14)17)19-12-4-3-5-13(10-12)20-8-7-18-11-20/h3-5,7-8,10-11,14-16,19H,6,9H2,1-2H3
InChIKeyMHHSWPQTNOJENS-UHFFFAOYSA-N
XLogP3.10
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864855) is N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2cccc(-n3ccnc3)c2)C2CCOC21.
What is the InChIKey of N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is MHHSWPQTNOJENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(2)15(14-6-9-21-16(14)17)19-12-4-3-5-13(10-12)20-8-7-18-11-20/h3-5,7-8,10-11,14-16,19H,6,9H2,1-2H3.
What are the key properties of N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 283.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).