4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol

C13H16Cl3NO2 — CID 78928713

IUPAC4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCOCC1
InChIInChI=1S/C13H16Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-8-13(18)3-5-19-6-4-13/h1-2,17-18H,3-8H2
InChIKeyRDGSPIKXLYXTJL-UHFFFAOYSA-N
MW324.64 g/mol
LogP3.28
Rot. Bonds4

About 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol

4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol (PubChem CID 78928713) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol
PubChem CID78928713
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Name4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol
SMILESOC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCOCC1
InChIInChI=1S/C13H16Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-8-13(18)3-5-19-6-4-13/h1-2,17-18H,3-8H2
InChIKeyRDGSPIKXLYXTJL-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[(2,3,6-trichlorophenyl)methylamino]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-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
3-[[(2-chloro-6-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 103848486
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
4-[[(2,4,6-trimethylphenyl)methylamino]methyl]oxan-4-ol
CID 78928966
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
4-[(pyridin-4-ylmethylamino)methyl]oxan-4-ol
CID 78928948
4-[[[5-(2-chlorophenyl)thiophen-2-yl]methylamino]methyl]oxan-4-ol
CID 110935700
4-[(thiophen-2-ylmethylamino)methyl]oxan-4-ol
CID 78928808
3-chloro-2-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 78960288
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
4-[[(3-methylphenyl)methylamino]methyl]oxan-4-ol
CID 78928927
3-[[(2-chloro-4-methylphenyl)methylamino]methyl]oxolan-3-ol
CID 106100587

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol (CID 78928713) is 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol is OC1(CNCc2c(Cl)ccc(Cl)c2Cl)CCOCC1.
What is the InChIKey of 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is RDGSPIKXLYXTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c14-10-1-2-11(15)12(16)9(10)7-17-8-13(18)3-5-19-6-4-13/h1-2,17-18H,3-8H2.
What are the key properties of 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol?
4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 324.64 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,3,6-trichlorophenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).