3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine

C18H27N3O — CID 54542324

IUPAC3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine
SMILESCN1C2CCCC1CC(C(N)C1COc3ccccc3N1)C2
InChIInChI=1S/C18H27N3O/c1-21-13-5-4-6-14(21)10-12(9-13)18(19)16-11-22-17-8-3-2-7-15(17)20-16/h2-3,7-8,12-14,16,18,20H,4-6,9-11,19H2,1H3
InChIKeyZECGSRCBFRBASZ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.45
Rot. Bonds2

About 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine

3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine (PubChem CID 54542324) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine
PubChem CID54542324
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine
SMILESCN1C2CCCC1CC(C(N)C1COc3ccccc3N1)C2
InChIInChI=1S/C18H27N3O/c1-21-13-5-4-6-14(21)10-12(9-13)18(19)16-11-22-17-8-3-2-7-15(17)20-16/h2-3,7-8,12-14,16,18,20H,4-6,9-11,19H2,1H3
InChIKeyZECGSRCBFRBASZ-UHFFFAOYSA-N
XLogP2.45
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine (CID 54542324) is 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine is CN1C2CCCC1CC(C(N)C1COc3ccccc3N1)C2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine?
The InChIKey is ZECGSRCBFRBASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-21-13-5-4-6-14(21)10-12(9-13)18(19)16-11-22-17-8-3-2-7-15(17)20-16/h2-3,7-8,12-14,16,18,20H,4-6,9-11,19H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine?
3,4-dihydro-2H-1,4-benzoxazin-3-yl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine has a molecular weight of 301.43 g/mol, XLogP of 2.45, 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-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanamine is sourced from PubChem (CID 54542324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).