(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

C9H16N2O — CID 15939239

IUPAC(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCN(C)C1=N[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C9H16N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBOQMNQXGUGSTNB-YUMQZZPRSA-N
MW168.24 g/mol
LogP1.25
Rot. Bonds

About (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine

(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (PubChem CID 15939239) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
PubChem CID15939239
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
SMILESCN(C)C1=N[C@H]2CCCC[C@@H]2O1
InChIInChI=1S/C9H16N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyBOQMNQXGUGSTNB-YUMQZZPRSA-N
XLogP1.25
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine 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 (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The IUPAC name of (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine (CID 15939239) is (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine.
What is the SMILES notation for (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The canonical SMILES for (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is CN(C)C1=N[C@H]2CCCC[C@@H]2O1.
What is the InChIKey of (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
The InChIKey is BOQMNQXGUGSTNB-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16N2O/c1-11(2)9-10-7-5-3-4-6-8(7)12-9/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine?
(3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine has a molecular weight of 168.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N,N-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 15939239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).