4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol

C13H18BrNO3 — CID 78929034

IUPAC4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
SMILESOc1c(Br)cccc1CNCC1(O)CCOCC1
InChIInChI=1S/C13H18BrNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2
InChIKeyZHCSGSLXEGZXRW-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.79
Rot. Bonds4

About 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol

4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol (PubChem CID 78929034) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
PubChem CID78929034
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
SMILESOc1c(Br)cccc1CNCC1(O)CCOCC1
InChIInChI=1S/C13H18BrNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2
InChIKeyZHCSGSLXEGZXRW-UHFFFAOYSA-N
XLogP1.79
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 63934114
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 112607096
4-[[(2-hydroxyphenyl)methylamino]methyl]oxan-4-ol
CID 78929051
2-bromo-6-[[(1-ethylcyclopropyl)methylamino]methyl]phenol
CID 103735468
4-[[(2-chloro-3-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 112652187
1-[[(2-bromophenyl)methylamino]methyl]cyclopentan-1-ol
CID 63931838
3-[[(2-bromo-3-fluorophenyl)methylamino]methyl]oxolan-3-ol
CID 114143452
2-fluoro-6-[[(1-hydroxycyclopentyl)methylamino]methyl]phenol
CID 112606953
4-[[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 78928486
2-bromo-6-[(oxan-3-ylmethylamino)methyl]phenol
CID 61392158
4-[[[2-(pyridin-3-ylmethoxy)phenyl]methylamino]methyl]oxan-4-ol
CID 110935707
4-[(thiophen-2-ylmethylamino)methyl]oxan-4-ol
CID 78928808

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol (CID 78929034) is 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol is Oc1c(Br)cccc1CNCC1(O)CCOCC1.
What is the InChIKey of 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
The InChIKey is ZHCSGSLXEGZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c14-11-3-1-2-10(12(11)16)8-15-9-13(17)4-6-18-7-5-13/h1-3,15-17H,4-9H2.
What are the key properties of 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol?
4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol has a molecular weight of 316.19 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-2-hydroxyphenyl)methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 78929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).