N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C15H25N3O — CID 83093071

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCn1cc(CNC2CC3CCC2O3)c(C(C)(C)C)n1
InChIInChI=1S/C15H25N3O/c1-15(2,3)14-10(9-18(4)17-14)8-16-12-7-11-5-6-13(12)19-11/h9,11-13,16H,5-8H2,1-4H3
InChIKeyXKCFSKFYRYLPGL-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.13
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 83093071) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID83093071
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCn1cc(CNC2CC3CCC2O3)c(C(C)(C)C)n1
InChIInChI=1S/C15H25N3O/c1-15(2,3)14-10(9-18(4)17-14)8-16-12-7-11-5-6-13(12)19-11/h9,11-13,16H,5-8H2,1-4H3
InChIKeyXKCFSKFYRYLPGL-UHFFFAOYSA-N
XLogP2.13
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 83093071) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is Cn1cc(CNC2CC3CCC2O3)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is XKCFSKFYRYLPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-15(2,3)14-10(9-18(4)17-14)8-16-12-7-11-5-6-13(12)19-11/h9,11-13,16H,5-8H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 263.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 83093071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).