4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol

C13H21BrN2O2 — CID 103838856

IUPAC4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
SMILESCN(C)CC(C)(O)CNCc1cc(Br)ccc1O
InChIInChI=1S/C13H21BrN2O2/c1-13(18,9-16(2)3)8-15-7-10-6-11(14)4-5-12(10)17/h4-6,15,17-18H,7-9H2,1-3H3
InChIKeyWXSXLXFSGJAQRI-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.56
Rot. Bonds6

About 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol

4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol (PubChem CID 103838856) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
PubChem CID103838856
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol
SMILESCN(C)CC(C)(O)CNCc1cc(Br)ccc1O
InChIInChI=1S/C13H21BrN2O2/c1-13(18,9-16(2)3)8-15-7-10-6-11(14)4-5-12(10)17/h4-6,15,17-18H,7-9H2,1-3H3
InChIKeyWXSXLXFSGJAQRI-UHFFFAOYSA-N
XLogP1.56
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol 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-[(4-bromophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838978
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
5-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-hydroxybenzamide
CID 103841103
1-[(2-bromo-5-chlorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838920
1-[(2-bromo-4-fluorophenyl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838949
4-bromo-2-[[[2-(furan-2-yl)-2-hydroxypropyl]amino]methyl]phenol
CID 111468701
1-[(5-bromofuran-2-yl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103527551
1-(dimethylamino)-3-[(4-fluoro-2-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 103839019
4-bromo-2-[(but-2-ynylamino)methyl]phenol
CID 115866209
4-bromo-2-[[(2-methylpropan-2-yl)oxyamino]methyl]phenol
CID 107737979
1-(dimethylamino)-3-[(3,4-dimethylphenyl)methylamino]-2-methylpropan-2-ol
CID 103838996
tert-butyl N-[3-[(5-bromo-2-hydroxyphenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107738048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol (CID 103838856) is 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol is CN(C)CC(C)(O)CNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol?
The InChIKey is WXSXLXFSGJAQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-13(18,9-16(2)3)8-15-7-10-6-11(14)4-5-12(10)17/h4-6,15,17-18H,7-9H2,1-3H3.
What are the key properties of 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol?
4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol has a molecular weight of 317.23 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]phenol is sourced from PubChem (CID 103838856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).