1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

C13H20BrNO2 — CID 107283636

IUPAC1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(Br)cc1OCC(O)CNC(C)C
InChIInChI=1S/C13H20BrNO2/c1-9(2)15-7-12(16)8-17-13-6-11(14)5-4-10(13)3/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeyXRNRIBQDMCGSQY-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.50
Rot. Bonds6

About 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol

1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 107283636) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
PubChem CID107283636
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(Br)cc1OCC(O)CNC(C)C
InChIInChI=1S/C13H20BrNO2/c1-9(2)15-7-12(16)8-17-13-6-11(14)5-4-10(13)3/h4-6,9,12,15-16H,7-8H2,1-3H3
InChIKeyXRNRIBQDMCGSQY-UHFFFAOYSA-N
XLogP2.50
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487722
1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 107285213
2-(5-bromo-2-methylphenoxy)-N-propan-2-ylbutan-1-amine
CID 107286035
4-bromo-1-methyl-2-(2-methylbutoxy)benzene
CID 107283947
1-(2,5-dimethylphenoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463540
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
CID 115401723
1-(1-cyclopropylethylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 54938516
1-(3-bromoanilino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 60898344
1-(5-fluoro-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 84746272
1-(3-bromo-4-fluorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 83231577

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol (CID 107283636) is 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol is Cc1ccc(Br)cc1OCC(O)CNC(C)C.
What is the InChIKey of 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is XRNRIBQDMCGSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(2)15-7-12(16)8-17-13-6-11(14)5-4-10(13)3/h4-6,9,12,15-16H,7-8H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol?
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 107283636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).