4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol

C13H19FN2O2 — CID 114947799

IUPAC4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1cccc(F)c1N
InChIInChI=1S/C13H19FN2O2/c1-16(9-13(17)5-7-18-8-6-13)11-4-2-3-10(14)12(11)15/h2-4,17H,5-9,15H2,1H3
InChIKeyDKMHAGUFKRSDEU-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.39
Rot. Bonds3

About 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol

4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol (PubChem CID 114947799) has the molecular formula C13H19FN2O2 and a molecular weight of 254.30 g/mol. Its IUPAC name is 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
PubChem CID114947799
Molecular FormulaC13H19FN2O2
Molecular Weight254.30 g/mol
Exact Mass254.14
IUPAC Name4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1cccc(F)c1N
InChIInChI=1S/C13H19FN2O2/c1-16(9-13(17)5-7-18-8-6-13)11-4-2-3-10(14)12(11)15/h2-4,17H,5-9,15H2,1H3
InChIKeyDKMHAGUFKRSDEU-UHFFFAOYSA-N
XLogP1.39
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-amino-3-ethoxy-N-methylanilino)methyl]oxan-4-ol
CID 114947773
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949747
4-[[4-(1-aminoethyl)-2-fluoro-N-methylanilino]methyl]oxan-4-ol
CID 114950051
N'-hydroxy-2-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949677
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
2-bromo-6-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenecarboximidamide
CID 114949762
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704
4-[[2-(1-hydroxypropyl)-N-methylanilino]methyl]oxan-4-ol
CID 114950338
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
4-[(2-amino-3-fluoroanilino)methyl]oxan-4-ol
CID 81134791
2-(2,6-difluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylacetamide
CID 114951477

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol?
The IUPAC name of 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol (CID 114947799) is 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol is CN(CC1(O)CCOCC1)c1cccc(F)c1N.
What is the InChIKey of 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol?
The InChIKey is DKMHAGUFKRSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-16(9-13(17)5-7-18-8-6-13)11-4-2-3-10(14)12(11)15/h2-4,17H,5-9,15H2,1H3.
What are the key properties of 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol?
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol has a molecular weight of 254.30 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol is sourced from PubChem (CID 114947799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).