3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C17H25N3O — CID 70085392

IUPAC3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESCN1[C@@H]2CC[C@H]1CC(C(N)C1COc3ccccc3N1)C2
InChIInChI=1S/C17H25N3O/c1-20-12-6-7-13(20)9-11(8-12)17(18)15-10-21-16-5-3-2-4-14(16)19-15/h2-5,11-13,15,17,19H,6-10,18H2,1H3/t11?,12-,13+,15?,17?
InChIKeyPLCKILZVKRJHTC-CVMNYIHVSA-N
MW287.41 g/mol
LogP2.06
Rot. Bonds2

About 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine

3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 70085392) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
PubChem CID70085392
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESCN1[C@@H]2CC[C@H]1CC(C(N)C1COc3ccccc3N1)C2
InChIInChI=1S/C17H25N3O/c1-20-12-6-7-13(20)9-11(8-12)17(18)15-10-21-16-5-3-2-4-14(16)19-15/h2-5,11-13,15,17,19H,6-10,18H2,1H3/t11?,12-,13+,15?,17?
InChIKeyPLCKILZVKRJHTC-CVMNYIHVSA-N
XLogP2.06
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 70085392) is 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine is CN1[C@@H]2CC[C@H]1CC(C(N)C1COc3ccccc3N1)C2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The InChIKey is PLCKILZVKRJHTC-CVMNYIHVSA-N. The full InChI is InChI=1S/C17H25N3O/c1-20-12-6-7-13(20)9-11(8-12)17(18)15-10-21-16-5-3-2-4-14(16)19-15/h2-5,11-13,15,17,19H,6-10,18H2,1H3/t11?,12-,13+,15?,17?.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 287.41 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-3-yl-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 70085392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).