1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol

C14H22BrNO2 — CID 60633111

IUPAC1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
SMILESCCC(C)NCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-4-11(3)16-8-12(17)9-18-14-6-5-10(2)7-13(14)15/h5-7,11-12,16-17H,4,8-9H2,1-3H3
InChIKeyOQHGFRNHLLVDAC-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.89
Rot. Bonds7

About 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol

1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol (PubChem CID 60633111) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
PubChem CID60633111
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
SMILESCCC(C)NCC(O)COc1ccc(C)cc1Br
InChIInChI=1S/C14H22BrNO2/c1-4-11(3)16-8-12(17)9-18-14-6-5-10(2)7-13(14)15/h5-7,11-12,16-17H,4,8-9H2,1-3H3
InChIKeyOQHGFRNHLLVDAC-UHFFFAOYSA-N
XLogP2.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 4728858
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 27319633
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol (CID 60633111) is 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol is CCC(C)NCC(O)COc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol?
The InChIKey is OQHGFRNHLLVDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-4-11(3)16-8-12(17)9-18-14-6-5-10(2)7-13(14)15/h5-7,11-12,16-17H,4,8-9H2,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol?
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol has a molecular weight of 316.24 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol is sourced from PubChem (CID 60633111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).