4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol

C13H21BrN2O — CID 82981356

IUPAC4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
SMILESCN(C)CCCN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H21BrN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyWSUSHWXSCJUNFQ-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.54
Rot. Bonds6

About 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol

4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol (PubChem CID 82981356) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
PubChem CID82981356
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
SMILESCN(C)CCCN(C)Cc1cc(Br)ccc1O
InChIInChI=1S/C13H21BrN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3
InChIKeyWSUSHWXSCJUNFQ-UHFFFAOYSA-N
XLogP2.54
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]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

4-bromo-2-[[methyl(pentyl)amino]methyl]phenol
CID 82977633
2-[[3-(dimethylamino)propyl-methylamino]methyl]-4-fluorophenol
CID 107701908
2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol
CID 115349430
4-bromo-2-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]phenol
CID 82979704
3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
4-bromo-N-[3-(dimethylamino)propyl]-2-hydroxy-N-methylbenzamide
CID 55228118
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
1-(4-bromo-2-chlorophenyl)-3-[3-(dimethylamino)propyl-methylamino]propan-1-one
CID 82779868
4-methyl-2-[[methyl(pentyl)amino]methyl]phenol
CID 82976648
2-[[3-aminopropyl(methyl)amino]methyl]-4-methylphenol
CID 115318694
4-bromo-2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]phenol
CID 82981508
4-bromo-2-[(N,4-dimethylanilino)methyl]phenol
CID 82979138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol (CID 82981356) is 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol is CN(C)CCCN(C)Cc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol?
The InChIKey is WSUSHWXSCJUNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-15(2)7-4-8-16(3)10-11-9-12(14)5-6-13(11)17/h5-6,9,17H,4,7-8,10H2,1-3H3.
What are the key properties of 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol?
4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol has a molecular weight of 301.23 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[3-(dimethylamino)propyl-methylamino]methyl]phenol is sourced from PubChem (CID 82981356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).