2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol

C12H16BrN3O2 — CID 91342225

IUPAC2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol
SMILESCN(CCO)C[C@@H]1C=C(c2ccc(Br)cn2)NO1
InChIInChI=1S/C12H16BrN3O2/c1-16(4-5-17)8-10-6-12(15-18-10)11-3-2-9(13)7-14-11/h2-3,6-7,10,15,17H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyBPOVKYIPBORONR-JTQLQIEISA-N
MW314.18 g/mol
LogP1.01
Rot. Bonds5

About 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol

2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol (PubChem CID 91342225) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol.

Molecular Properties

Compound Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol
PubChem CID91342225
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC Name2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol
SMILESCN(CCO)C[C@@H]1C=C(c2ccc(Br)cn2)NO1
InChIInChI=1S/C12H16BrN3O2/c1-16(4-5-17)8-10-6-12(15-18-10)11-3-2-9(13)7-14-11/h2-3,6-7,10,15,17H,4-5,8H2,1H3/t10-/m0/s1
InChIKeyBPOVKYIPBORONR-JTQLQIEISA-N
XLogP1.01
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

1-[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]-N-methylmethanamine
CID 91136720
[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
CID 90830792
[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
CID 91156065
1-[3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]cyclopentan-1-ol
CID 90889085
5-bromo-2-(5-bromo-2-pyridinyl)pyridine
CID 10903103
[(5S)-3-pyridin-2-yl-2,5-dihydro-1,2-oxazol-5-yl]methyl 4-bromobenzoate
CID 2318397
2-[(5-bromo-2-pyridinyl)methyl-propylamino]ethanol
CID 115622576
4-(5-bromo-2-pyridinyl)-3-methylbutan-1-ol
CID 174649547
3-[(5-bromo-2-pyridinyl)-(2-hydroxyethyl)amino]propan-1-ol
CID 133346518
2-[(5-bromopyrimidin-2-yl)-pentan-3-ylamino]ethanol
CID 55251383
1-(5-bromo-3-chloro-2-pyridinyl)-2-[2-hydroxyethyl(methyl)amino]ethanol
CID 156539974
5-bromo-N-methyl-N-pentan-3-ylpyridin-2-amine
CID 61373581

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol?
The IUPAC name of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol (CID 91342225) is 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol.
What is the SMILES notation for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol?
The canonical SMILES for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol is CN(CCO)C[C@@H]1C=C(c2ccc(Br)cn2)NO1.
What is the InChIKey of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol?
The InChIKey is BPOVKYIPBORONR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-16(4-5-17)8-10-6-12(15-18-10)11-3-2-9(13)7-14-11/h2-3,6-7,10,15,17H,4-5,8H2,1H3/t10-/m0/s1.
What are the key properties of 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol?
2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol has a molecular weight of 314.18 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl-methylamino]ethanol is sourced from PubChem (CID 91342225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).