4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol

C14H20ClNO4 — CID 104646264

IUPAC4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCOc1cc(Cl)cc(CNCC2(O)CCOCC2)c1O
InChIInChI=1S/C14H20ClNO4/c1-19-12-7-11(15)6-10(13(12)17)8-16-9-14(18)2-4-20-5-3-14/h6-7,16-18H,2-5,8-9H2,1H3
InChIKeyNEDVAVUSABEAFO-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.69
Rot. Bonds5

About 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol

4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol (PubChem CID 104646264) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
PubChem CID104646264
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol
SMILESCOc1cc(Cl)cc(CNCC2(O)CCOCC2)c1O
InChIInChI=1S/C14H20ClNO4/c1-19-12-7-11(15)6-10(13(12)17)8-16-9-14(18)2-4-20-5-3-14/h6-7,16-18H,2-5,8-9H2,1H3
InChIKeyNEDVAVUSABEAFO-UHFFFAOYSA-N
XLogP1.69
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]-6-methoxyphenol
CID 105414681
4-chloro-2-methoxy-6-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 104646480
2,4-dichloro-6-[[(4-methyloxan-4-yl)methylamino]methyl]phenol
CID 103743527
4-chloro-2-[(1,4-dioxan-2-ylmethylamino)methyl]-6-methoxyphenol
CID 104646147
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
4-[[(3-fluoro-4-methoxyphenyl)methylamino]methyl]oxan-4-ol
CID 78928791
4-[[(2,5-difluorophenyl)methylamino]methyl]oxan-4-ol
CID 78928993
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929034
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propane-1,2-diol
CID 113438661

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol (CID 104646264) is 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol is COc1cc(Cl)cc(CNCC2(O)CCOCC2)c1O.
What is the InChIKey of 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is NEDVAVUSABEAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-19-12-7-11(15)6-10(13(12)17)8-16-9-14(18)2-4-20-5-3-14/h6-7,16-18H,2-5,8-9H2,1H3.
What are the key properties of 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol?
4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 301.77 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 104646264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).