2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine

C17H24N2O — CID 99777632

IUPAC2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine
SMILESCN(C)c1ccccc1N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C17H24N2O/c1-19(2)14-7-4-3-6-13(14)18-15-12-8-11-20-16(12)17(15)9-5-10-17/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyCKELABDGQVEAQP-MAZHCROVSA-N
MW272.39 g/mol
LogP3.12
Rot. Bonds3

About 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine

2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine (PubChem CID 99777632) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine
PubChem CID99777632
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine
SMILESCN(C)c1ccccc1N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C17H24N2O/c1-19(2)14-7-4-3-6-13(14)18-15-12-8-11-20-16(12)17(15)9-5-10-17/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3/t12-,15+,16-/m0/s1
InChIKeyCKELABDGQVEAQP-MAZHCROVSA-N
XLogP3.12
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine 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 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine (CID 99777632) is 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine is CN(C)c1ccccc1N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2.
What is the InChIKey of 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine?
The InChIKey is CKELABDGQVEAQP-MAZHCROVSA-N. The full InChI is InChI=1S/C17H24N2O/c1-19(2)14-7-4-3-6-13(14)18-15-12-8-11-20-16(12)17(15)9-5-10-17/h3-4,6-7,12,15-16,18H,5,8-11H2,1-2H3/t12-,15+,16-/m0/s1.
What are the key properties of 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine?
2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine has a molecular weight of 272.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]benzene-1,2-diamine is sourced from PubChem (CID 99777632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).