3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol

C14H20BrNO3 — CID 104925231

IUPAC3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol
SMILESCCC(NCC1(O)CCOC1)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO3/c1-2-12(11-7-10(15)3-4-13(11)17)16-8-14(18)5-6-19-9-14/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3
InChIKeyZRZUDGQMNDICSF-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.35
Rot. Bonds5

About 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol

3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol (PubChem CID 104925231) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol
PubChem CID104925231
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol
SMILESCCC(NCC1(O)CCOC1)c1cc(Br)ccc1O
InChIInChI=1S/C14H20BrNO3/c1-2-12(11-7-10(15)3-4-13(11)17)16-8-14(18)5-6-19-9-14/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3
InChIKeyZRZUDGQMNDICSF-UHFFFAOYSA-N
XLogP2.35
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.35
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

3-[[1-(2-methoxyphenyl)propylamino]methyl]oxolan-3-ol
CID 103904872
4-bromo-2-[1-[(1-methoxycyclobutyl)methylamino]propyl]phenol
CID 104925865
3-[[1-(2-hydroxyphenyl)ethylamino]methyl]oxolan-3-ol
CID 113383834
(3R)-3-[[[(1R)-1-(5-bromo-1-benzofuran-2-yl)ethyl]amino]methyl]oxolan-3-ol
CID 99820700
4-[[1-(4-hydroxyphenyl)propylamino]methyl]oxan-4-ol
CID 81131200
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
(3R)-3-[[[(1R)-1-(4-bromo-3-methylphenyl)ethyl]amino]methyl]oxolan-3-ol
CID 100679283
4-bromo-2-[1-(3-methylbut-2-enylamino)propyl]phenol
CID 103522639
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
4-bromo-2-[1-[(3,3-difluoro-2-hydroxypropyl)amino]propyl]phenol
CID 104924965

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol (CID 104925231) is 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol is CCC(NCC1(O)CCOC1)c1cc(Br)ccc1O.
What is the InChIKey of 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol?
The InChIKey is ZRZUDGQMNDICSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-12(11-7-10(15)3-4-13(11)17)16-8-14(18)5-6-19-9-14/h3-4,7,12,16-18H,2,5-6,8-9H2,1H3.
What are the key properties of 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol?
3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol has a molecular weight of 330.22 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromo-2-hydroxyphenyl)propylamino]methyl]oxolan-3-ol is sourced from PubChem (CID 104925231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).