1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol

C17H24BrNO2 — CID 60713214

IUPAC1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-11-2-7-16(15(18)8-11)21-10-14(20)9-19-17(12-3-4-12)13-5-6-13/h2,7-8,12-14,17,19-20H,3-6,9-10H2,1H3
InChIKeyCESFKKWSPLPBQF-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.28
Rot. Bonds8

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

1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol (PubChem CID 60713214) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
PubChem CID60713214
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Name1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNC(C2CC2)C2CC2)c(Br)c1
InChIInChI=1S/C17H24BrNO2/c1-11-2-7-16(15(18)8-11)21-10-14(20)9-19-17(12-3-4-12)13-5-6-13/h2,7-8,12-14,17,19-20H,3-6,9-10H2,1H3
InChIKeyCESFKKWSPLPBQF-UHFFFAOYSA-N
XLogP3.28
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
1-(2,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713244
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
1-(1-cyclopropylethylamino)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 54938516
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
(2S)-1-(2-bromo-4-methylphenoxy)-3-ethoxypropan-2-ol
CID 129402931
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
1-(3,4-dichlorophenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713365
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol (CID 60713214) is 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol is Cc1ccc(OCC(O)CNC(C2CC2)C2CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol?
The InChIKey is CESFKKWSPLPBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-11-2-7-16(15(18)8-11)21-10-14(20)9-19-17(12-3-4-12)13-5-6-13/h2,7-8,12-14,17,19-20H,3-6,9-10H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol?
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol has a molecular weight of 354.29 g/mol, XLogP of 3.28, 8 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-(dicyclopropylmethylamino)propan-2-ol is sourced from PubChem (CID 60713214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).