4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol

C13H19ClFN3O2 — CID 103553535

IUPAC4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H19ClFN3O2/c1-18(7-13(19)2-4-20-5-3-13)12-9(17)6-8(16)10(14)11(12)15/h6,19H,2-5,7,16-17H2,1H3
InChIKeyDJJLIOVONHIPOF-UHFFFAOYSA-N
MW303.76 g/mol
LogP1.62
Rot. Bonds3

About 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol

4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol (PubChem CID 103553535) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.76 g/mol. Its IUPAC name is 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
PubChem CID103553535
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.76 g/mol
Exact Mass303.11
IUPAC Name4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol
SMILESCN(CC1(O)CCOCC1)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H19ClFN3O2/c1-18(7-13(19)2-4-20-5-3-13)12-9(17)6-8(16)10(14)11(12)15/h6,19H,2-5,7,16-17H2,1H3
InChIKeyDJJLIOVONHIPOF-UHFFFAOYSA-N
XLogP1.62
TPSA84.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-(aminomethyl)-2,6-difluoro-N-methylanilino]methyl]oxan-4-ol
CID 114947947
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739
4-[[(5-amino-4-methyl-2-pyridinyl)-methylamino]methyl]oxan-4-ol
CID 114947689
4-[[(6-amino-3,5-dichloro-2-pyridinyl)-methylamino]methyl]oxan-4-ol
CID 102760185
4-[(2-amino-3-fluoro-N-methylanilino)methyl]oxan-4-ol
CID 114947799
5-amino-2-fluoro-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzoic acid
CID 114947704
4-[[4-amino-N-methyl-2-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947800
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
4-[[(4-amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]methyl]oxan-4-ol
CID 114954159
5-chloro-6-fluoro-1-N-methyl-1-N-(2-methylsulfanylethyl)benzene-1,2,4-triamine
CID 103553397
4-[[4-fluoro-2-[(1S)-1-hydroxyethyl]-N,5-dimethylanilino]methyl]oxan-4-ol
CID 104985520

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol?
The IUPAC name of 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol (CID 103553535) is 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol is CN(CC1(O)CCOCC1)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol?
The InChIKey is DJJLIOVONHIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2/c1-18(7-13(19)2-4-20-5-3-13)12-9(17)6-8(16)10(14)11(12)15/h6,19H,2-5,7,16-17H2,1H3.
What are the key properties of 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol?
4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol has a molecular weight of 303.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)methyl]oxan-4-ol is sourced from PubChem (CID 103553535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).