6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one

C16H22N2O2 — CID 82354744

IUPAC6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
SMILESCCCN1C(=O)C2(CCCCC2)Oc2ccc(N)cc21
InChIInChI=1S/C16H22N2O2/c1-2-10-18-13-11-12(17)6-7-14(13)20-16(15(18)19)8-4-3-5-9-16/h6-7,11H,2-5,8-10,17H2,1H3
InChIKeyAJBSNIBGONXRBV-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.11
Rot. Bonds2

About 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one

6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one (PubChem CID 82354744) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
PubChem CID82354744
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one
SMILESCCCN1C(=O)C2(CCCCC2)Oc2ccc(N)cc21
InChIInChI=1S/C16H22N2O2/c1-2-10-18-13-11-12(17)6-7-14(13)20-16(15(18)19)8-4-3-5-9-16/h6-7,11H,2-5,8-10,17H2,1H3
InChIKeyAJBSNIBGONXRBV-UHFFFAOYSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one 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 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The IUPAC name of 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one (CID 82354744) is 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one.
What is the SMILES notation for 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The canonical SMILES for 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one is CCCN1C(=O)C2(CCCCC2)Oc2ccc(N)cc21.
What is the InChIKey of 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one?
The InChIKey is AJBSNIBGONXRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-10-18-13-11-12(17)6-7-14(13)20-16(15(18)19)8-4-3-5-9-16/h6-7,11H,2-5,8-10,17H2,1H3.
What are the key properties of 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one?
6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one has a molecular weight of 274.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-propylspiro[1,4-benzoxazine-2,1'-cyclohexane]-3-one is sourced from PubChem (CID 82354744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).