2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine

C17H25FN2O — CID 63683096

IUPAC2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCCOc1cc(N(C)CC2CC3CCC2C3)c(N)cc1F
InChIInChI=1S/C17H25FN2O/c1-3-21-17-9-16(15(19)8-14(17)18)20(2)10-13-7-11-4-5-12(13)6-11/h8-9,11-13H,3-7,10,19H2,1-2H3
InChIKeyWXTHYEJREGCKOP-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.68
Rot. Bonds5

About 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine

2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine (PubChem CID 63683096) has the molecular formula C17H25FN2O and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine
PubChem CID63683096
Molecular FormulaC17H25FN2O
Molecular Weight292.40 g/mol
Exact Mass292.20
IUPAC Name2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine
SMILESCCOc1cc(N(C)CC2CC3CCC2C3)c(N)cc1F
InChIInChI=1S/C17H25FN2O/c1-3-21-17-9-16(15(19)8-14(17)18)20(2)10-13-7-11-4-5-12(13)6-11/h8-9,11-13H,3-7,10,19H2,1-2H3
InChIKeyWXTHYEJREGCKOP-UHFFFAOYSA-N
XLogP3.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-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-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine (CID 63683096) is 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine is CCOc1cc(N(C)CC2CC3CCC2C3)c(N)cc1F.
What is the InChIKey of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine?
The InChIKey is WXTHYEJREGCKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O/c1-3-21-17-9-16(15(19)8-14(17)18)20(2)10-13-7-11-4-5-12(13)6-11/h8-9,11-13H,3-7,10,19H2,1-2H3.
What are the key properties of 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine?
2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine has a molecular weight of 292.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bicyclo[2.2.1]heptanylmethyl)-4-ethoxy-5-fluoro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 63683096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).