1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol

C13H18BrNO2 — CID 82741897

IUPAC1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)10-3-4-13(12(14)7-10)15(2)11-5-6-17-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyANDGTOAKCLPBPC-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.73
Rot. Bonds3

About 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol

1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol (PubChem CID 82741897) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol
PubChem CID82741897
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol
SMILESCC(O)c1ccc(N(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C13H18BrNO2/c1-9(16)10-3-4-13(12(14)7-10)15(2)11-5-6-17-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3
InChIKeyANDGTOAKCLPBPC-UHFFFAOYSA-N
XLogP2.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol 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

(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
(1S)-1-[4-[methyl(oxolan-3-yl)amino]-3-nitrophenyl]ethanol
CID 82743094
(1R)-1-[3-bromo-4-[methyl-(4-methylcyclohexyl)amino]phenyl]ethanol
CID 63540480
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
N-(2-fluoro-4-propan-2-ylphenyl)-N-methyloxolan-3-amine
CID 139410309
4-(1-hydroxyethyl)-N-methyl-N-(oxolan-3-yl)benzenesulfonamide
CID 82748017
(1S)-1-[2-fluoro-6-[methyl(oxolan-3-yl)amino]phenyl]ethanol
CID 82742145
(1R)-1-[2-fluoro-6-[methyl(oxolan-3-yl)amino]phenyl]ethanol
CID 82742056
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
N-[5-bromo-2-[1-(methylamino)ethyl]phenyl]-N-methyloxolan-3-amine
CID 82967908
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol (CID 82741897) is 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol is CC(O)c1ccc(N(C)C2CCOC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol?
The InChIKey is ANDGTOAKCLPBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9(16)10-3-4-13(12(14)7-10)15(2)11-5-6-17-8-11/h3-4,7,9,11,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol?
1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol has a molecular weight of 300.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[methyl(oxolan-3-yl)amino]phenyl]ethanol is sourced from PubChem (CID 82741897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).