2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol

C12H18BrNO2 — CID 115575836

IUPAC2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
SMILESCC(C)NCc1ccc(OCCO)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-9(2)14-8-10-3-4-11(7-12(10)13)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyQPTMMMPJVIKQKL-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.32
Rot. Bonds6

About 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol

2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol (PubChem CID 115575836) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
PubChem CID115575836
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol
SMILESCC(C)NCc1ccc(OCCO)cc1Br
InChIInChI=1S/C12H18BrNO2/c1-9(2)14-8-10-3-4-11(7-12(10)13)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyQPTMMMPJVIKQKL-UHFFFAOYSA-N
XLogP2.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]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

2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
3-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 114524882
1-[4-bromo-3-[(propan-2-ylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114492224
2-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-N-methylacetamide
CID 61267812
5-(2-hydroxyethoxy)-2-[[2-hydroxy-4-(2-hydroxyethoxy)phenyl]methyl]phenol
CID 139687434
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
[4-[5-bromo-2-[(propan-2-ylamino)methyl]phenoxy]phenyl]methanol
CID 61229341
4-ethoxy-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 115602892
N-[(4-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 61267266
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
3-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]propane-1,2-diol
CID 82849319
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 102773044

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol?
The IUPAC name of 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol (CID 115575836) is 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol is CC(C)NCc1ccc(OCCO)cc1Br.
What is the InChIKey of 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol?
The InChIKey is QPTMMMPJVIKQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-9(2)14-8-10-3-4-11(7-12(10)13)16-6-5-15/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol?
2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol has a molecular weight of 288.19 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(propan-2-ylamino)methyl]phenoxy]ethanol is sourced from PubChem (CID 115575836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).