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

C16H24BrNO2 — CID 114952447

IUPAC4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(CBr)c1ccccc1)CC1(O)CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-18(13-16(19)7-9-20-10-8-16)12-15(11-17)14-5-3-2-4-6-14/h2-6,15,19H,7-13H2,1H3
InChIKeyALXHZGHFDBDQOU-UHFFFAOYSA-N
MW342.28 g/mol
LogP2.64
Rot. Bonds6

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

4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol (PubChem CID 114952447) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol
PubChem CID114952447
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol
SMILESCN(CC(CBr)c1ccccc1)CC1(O)CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-18(13-16(19)7-9-20-10-8-16)12-15(11-17)14-5-3-2-4-6-14/h2-6,15,19H,7-13H2,1H3
InChIKeyALXHZGHFDBDQOU-UHFFFAOYSA-N
XLogP2.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
CID 114948452
4-[[(2-amino-1-phenylethyl)-methylamino]methyl]oxan-4-ol
CID 114948371
4-[[methyl(2-methylpropyl)amino]methyl]oxan-4-ol
CID 115749283
4-[[methyl(3-phenylpropyl)amino]methyl]oxan-4-ol
CID 115746956
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenylacetamide
CID 114948710
4-[[methyl(4-phenylbutyl)amino]methyl]oxan-4-ol
CID 115746964
4-[[2,2-dimethoxyethyl(methyl)amino]methyl]oxan-4-ol
CID 114950482
4-[[(2-chlorophenyl)methyl-methylamino]methyl]oxan-4-ol
CID 113269047
4-[[(2-hydroxy-3,3-dimethylbutyl)-methylamino]methyl]oxan-4-ol
CID 114265312
3-bromo-N-methyl-N-[(2-methylcyclopropyl)methyl]-2-phenylpropan-1-amine
CID 65015369
4-[[[1-(bromomethyl)cyclopropyl]methyl-methylamino]methyl]oxan-4-ol
CID 114952439
4-[[ethyl(methyl)amino]methyl]oxan-4-ol
CID 115749552

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol (CID 114952447) is 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol is CN(CC(CBr)c1ccccc1)CC1(O)CCOCC1.
What is the InChIKey of 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol?
The InChIKey is ALXHZGHFDBDQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-18(13-16(19)7-9-20-10-8-16)12-15(11-17)14-5-3-2-4-6-14/h2-6,15,19H,7-13H2,1H3.
What are the key properties of 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol?
4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol has a molecular weight of 342.28 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-2-phenylpropyl)-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114952447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).