N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C17H21N3O — CID 64865255

IUPACN-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(-c3cnc[nH]3)cc2)C2CCOC21
InChIInChI=1S/C17H21N3O/c1-17(2)15(13-7-8-21-16(13)17)20-12-5-3-11(4-6-12)14-9-18-10-19-14/h3-6,9-10,13,15-16,20H,7-8H2,1-2H3,(H,18,19)
InChIKeyXSULNJQRTHYPGT-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.30
Rot. Bonds3

About N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865255) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865255
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(-c3cnc[nH]3)cc2)C2CCOC21
InChIInChI=1S/C17H21N3O/c1-17(2)15(13-7-8-21-16(13)17)20-12-5-3-11(4-6-12)14-9-18-10-19-14/h3-6,9-10,13,15-16,20H,7-8H2,1-2H3,(H,18,19)
InChIKeyXSULNJQRTHYPGT-UHFFFAOYSA-N
XLogP3.30
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Related Compounds

7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061
N-(4-iodophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64865047
N-cyclopropyl-4-(1H-imidazol-5-yl)aniline
CID 103439039
N-cyclopentyl-4-(1H-imidazol-5-yl)aniline
CID 43722405
N-[4-(1H-imidazol-5-yl)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 65084298
4-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]benzoic acid
CID 64862917
N-[4-(1H-imidazol-5-yl)phenyl]cyclooctanamine
CID 43722407
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872042
N-(4-fluoro-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64862761
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
N-[4-(1H-imidazol-5-yl)phenyl]-2,3-dihydro-1H-inden-2-amine
CID 43722508
N-(4-methoxy-3-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863144

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865255) is N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccc(-c3cnc[nH]3)cc2)C2CCOC21.
What is the InChIKey of N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is XSULNJQRTHYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-17(2)15(13-7-8-21-16(13)17)20-12-5-3-11(4-6-12)14-9-18-10-19-14/h3-6,9-10,13,15-16,20H,7-8H2,1-2H3,(H,18,19).
What are the key properties of N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 283.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-imidazol-5-yl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).