1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine

C16H23ClN2O — CID 114850325

IUPAC1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCOC2CCCCC21
InChIInChI=1S/C16H23ClN2O/c1-18-11-12-10-13(17)6-7-14(12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10,15-16,18H,2-5,8-9,11H2,1H3
InChIKeyWCXGKFMDUKIEKK-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.21
Rot. Bonds3

About 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine

1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine (PubChem CID 114850325) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine
PubChem CID114850325
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1N1CCOC2CCCCC21
InChIInChI=1S/C16H23ClN2O/c1-18-11-12-10-13(17)6-7-14(12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10,15-16,18H,2-5,8-9,11H2,1H3
InChIKeyWCXGKFMDUKIEKK-UHFFFAOYSA-N
XLogP3.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine 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 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine (CID 114850325) is 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1N1CCOC2CCCCC21.
What is the InChIKey of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine?
The InChIKey is WCXGKFMDUKIEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-18-11-12-10-13(17)6-7-14(12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10,15-16,18H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine?
1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine has a molecular weight of 294.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-chlorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114850325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).