2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol

C15H24BrNO3 — CID 79250467

IUPAC2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
SMILESCc1ccc(OCC(O)CNC(CO)C(C)C)c(Br)c1
InChIInChI=1S/C15H24BrNO3/c1-10(2)14(8-18)17-7-12(19)9-20-15-5-4-11(3)6-13(15)16/h4-6,10,12,14,17-19H,7-9H2,1-3H3
InChIKeyBMZUOXQPDDVXHS-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.10
Rot. Bonds8

About 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol

2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol (PubChem CID 79250467) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
PubChem CID79250467
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC Name2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
SMILESCc1ccc(OCC(O)CNC(CO)C(C)C)c(Br)c1
InChIInChI=1S/C15H24BrNO3/c1-10(2)14(8-18)17-7-12(19)9-20-15-5-4-11(3)6-13(15)16/h4-6,10,12,14,17-19H,7-9H2,1-3H3
InChIKeyBMZUOXQPDDVXHS-UHFFFAOYSA-N
XLogP2.10
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
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
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
1-(2-bromo-4-methylphenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)amino]propan-2-ol
CID 63296401
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
(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
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79249781
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
1-(2-bromo-4-methylphenoxy)-3-[(4-methylcyclohexyl)amino]propan-2-ol
CID 60633338

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol (CID 79250467) is 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol is Cc1ccc(OCC(O)CNC(CO)C(C)C)c(Br)c1.
What is the InChIKey of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol?
The InChIKey is BMZUOXQPDDVXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-10(2)14(8-18)17-7-12(19)9-20-15-5-4-11(3)6-13(15)16/h4-6,10,12,14,17-19H,7-9H2,1-3H3.
What are the key properties of 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol?
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol has a molecular weight of 346.27 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 79250467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).