1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol

C12H19BrN2O2 — CID 115476145

IUPAC1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1cncc(Br)c1
InChIInChI=1S/C12H19BrN2O2/c1-12(2,3)15-6-10(16)8-17-11-4-9(13)5-14-7-11/h4-5,7,10,15-16H,6,8H2,1-3H3
InChIKeyHPZAQLUSPHLWEC-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.97
Rot. Bonds5

About 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol

1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol (PubChem CID 115476145) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol
PubChem CID115476145
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol
SMILESCC(C)(C)NCC(O)COc1cncc(Br)c1
InChIInChI=1S/C12H19BrN2O2/c1-12(2,3)15-6-10(16)8-17-11-4-9(13)5-14-7-11/h4-5,7,10,15-16H,6,8H2,1-3H3
InChIKeyHPZAQLUSPHLWEC-UHFFFAOYSA-N
XLogP1.97
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol (CID 115476145) is 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol is CC(C)(C)NCC(O)COc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol?
The InChIKey is HPZAQLUSPHLWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-12(2,3)15-6-10(16)8-17-11-4-9(13)5-14-7-11/h4-5,7,10,15-16H,6,8H2,1-3H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol?
1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol has a molecular weight of 303.20 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)oxy]-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 115476145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).