3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine

C8H14N2O — CID 115065804

IUPAC3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine
SMILESNCC1CCC2OC=NC2C1
InChIInChI=1S/C8H14N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-8H,1-4,9H2
InChIKeyVJAMULALDQZGLQ-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.54
Rot. Bonds1

About 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine

3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine (PubChem CID 115065804) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine
PubChem CID115065804
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine
SMILESNCC1CCC2OC=NC2C1
InChIInChI=1S/C8H14N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-8H,1-4,9H2
InChIKeyVJAMULALDQZGLQ-UHFFFAOYSA-N
XLogP0.54
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine 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 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine?
The IUPAC name of 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine (CID 115065804) is 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine is NCC1CCC2OC=NC2C1.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine?
The InChIKey is VJAMULALDQZGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c9-4-6-1-2-8-7(3-6)10-5-11-8/h5-8H,1-4,9H2.
What are the key properties of 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine?
3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine has a molecular weight of 154.21 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ylmethanamine is sourced from PubChem (CID 115065804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).