1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol

C13H20BrNO2 — CID 115401723

IUPAC1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H20BrNO2/c1-9(2)12-6-10(14)4-5-13(12)17-8-11(16)7-15-3/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyQQIXIVSXEXNZQJ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.53
Rot. Bonds6

About 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol

1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol (PubChem CID 115401723) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
PubChem CID115401723
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1ccc(Br)cc1C(C)C
InChIInChI=1S/C13H20BrNO2/c1-9(2)12-6-10(14)4-5-13(12)17-8-11(16)7-15-3/h4-6,9,11,15-16H,7-8H2,1-3H3
InChIKeyQQIXIVSXEXNZQJ-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenoxy)-3-(methylamino)propan-2-ol
CID 63216610
(2R)-1-(methylamino)-3-(5-methyl-2-propan-2-ylphenoxy)propan-2-ol
CID 41300592
(2R)-1-[2-(4-bromo-2-propan-2-ylphenoxy)ethylamino]propan-2-ol
CID 7375011
1-[4-bromo-2-(1-hydroxyethyl)phenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987177
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
1-(methylamino)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 43188013
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332
(2S)-1-(4-bromo-2-prop-2-enoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 125487722
3-(5-bromo-2-methylphenoxy)-N,2-dimethylpropan-1-amine
CID 107285213
1-[5-[(4-bromo-2-propan-2-ylphenoxy)methyl]thiophen-2-yl]-N-methylmethanamine
CID 107559151
2-(5-bromo-2-methoxyphenyl)-N-methylpropan-1-amine
CID 82089445
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol (CID 115401723) is 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol is CNCC(O)COc1ccc(Br)cc1C(C)C.
What is the InChIKey of 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol?
The InChIKey is QQIXIVSXEXNZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-9(2)12-6-10(14)4-5-13(12)17-8-11(16)7-15-3/h4-6,9,11,15-16H,7-8H2,1-3H3.
What are the key properties of 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol?
1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol has a molecular weight of 302.21 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-propan-2-ylphenoxy)-3-(methylamino)propan-2-ol is sourced from PubChem (CID 115401723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).