1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol

C15H22BrNO3 — CID 63296401

IUPAC1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
SMILESCc1ccc(OCC(O)CNCC(O)C2CC2)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-10-2-5-15(13(16)6-10)20-9-12(18)7-17-8-14(19)11-3-4-11/h2,5-6,11-12,14,17-19H,3-4,7-9H2,1H3
InChIKeyPNNYSICFGOMOOI-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.86
Rot. Bonds8

About 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol

1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol (PubChem CID 63296401) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
PubChem CID63296401
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
SMILESCc1ccc(OCC(O)CNCC(O)C2CC2)c(Br)c1
InChIInChI=1S/C15H22BrNO3/c1-10-2-5-15(13(16)6-10)20-9-12(18)7-17-8-14(19)11-3-4-11/h2,5-6,11-12,14,17-19H,3-4,7-9H2,1H3
InChIKeyPNNYSICFGOMOOI-UHFFFAOYSA-N
XLogP1.86
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338
2-[(2-bromo-4-methylphenyl)methylamino]-1-cyclopropylethanol
CID 115556791
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 63296623
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
1-[(2-cyclopropyl-2-hydroxyethyl)amino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 63296307

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol (CID 63296401) is 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol is Cc1ccc(OCC(O)CNCC(O)C2CC2)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is PNNYSICFGOMOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10-2-5-15(13(16)6-10)20-9-12(18)7-17-8-14(19)11-3-4-11/h2,5-6,11-12,14,17-19H,3-4,7-9H2,1H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol?
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 344.25 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 63296401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).