1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine

C16H23N3O — CID 18956120

IUPAC1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
SMILESNC(C1COc2ccccc2N1)C1CN2CCC1CC2
InChIInChI=1S/C16H23N3O/c17-16(12-9-19-7-5-11(12)6-8-19)14-10-20-15-4-2-1-3-13(15)18-14/h1-4,11-12,14,16,18H,5-10,17H2
InChIKeyUCJZMFWMUBWDPK-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.53
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine

1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine (PubChem CID 18956120) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
PubChem CID18956120
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
SMILESNC(C1COc2ccccc2N1)C1CN2CCC1CC2
InChIInChI=1S/C16H23N3O/c17-16(12-9-19-7-5-11(12)6-8-19)14-10-20-15-4-2-1-3-13(15)18-14/h1-4,11-12,14,16,18H,5-10,17H2
InChIKeyUCJZMFWMUBWDPK-UHFFFAOYSA-N
XLogP1.53
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine (CID 18956120) is 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine is NC(C1COc2ccccc2N1)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
The InChIKey is UCJZMFWMUBWDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c17-16(12-9-19-7-5-11(12)6-8-19)14-10-20-15-4-2-1-3-13(15)18-14/h1-4,11-12,14,16,18H,5-10,17H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine?
1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine has a molecular weight of 273.38 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl(3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine is sourced from PubChem (CID 18956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).