2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol

C13H21BrN2O — CID 114062856

IUPAC2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol
SMILESCNCc1ccc(N(C)C(C)(C)CO)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-13(2,9-17)16(4)12-6-5-10(8-15-3)7-11(12)14/h5-7,15,17H,8-9H2,1-4H3
InChIKeyDMWBNDWNQFGFIF-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.38
Rot. Bonds5

About 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol

2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol (PubChem CID 114062856) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol
PubChem CID114062856
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol
SMILESCNCc1ccc(N(C)C(C)(C)CO)c(Br)c1
InChIInChI=1S/C13H21BrN2O/c1-13(2,9-17)16(4)12-6-5-10(8-15-3)7-11(12)14/h5-7,15,17H,8-9H2,1-4H3
InChIKeyDMWBNDWNQFGFIF-UHFFFAOYSA-N
XLogP2.38
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-methyl-4-(methylaminomethyl)-N-(2-methylbutan-2-yl)aniline
CID 114062831
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038
2-[2-bromo-N-cyclobutyl-4-(methylaminomethyl)anilino]ethanol
CID 114062871
1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
2-bromo-N-cyclopentyl-N-ethyl-4-(methylaminomethyl)aniline
CID 114062715
2-methyl-2-(N,2,4-trimethylanilino)propan-1-ol
CID 115133229
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63964432
1-[2-fluoro-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-2-ol
CID 79389415
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
1-bromo-6-(methylaminomethyl)naphthalen-2-ol
CID 69137575
4-[2-bromo-4-(ethylaminomethyl)-N-methylanilino]butan-2-ol
CID 114062857
3-[2-bromo-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79629204

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol?
The IUPAC name of 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol (CID 114062856) is 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol is CNCc1ccc(N(C)C(C)(C)CO)c(Br)c1.
What is the InChIKey of 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol?
The InChIKey is DMWBNDWNQFGFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-13(2,9-17)16(4)12-6-5-10(8-15-3)7-11(12)14/h5-7,15,17H,8-9H2,1-4H3.
What are the key properties of 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol?
2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol has a molecular weight of 301.23 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-1-ol is sourced from PubChem (CID 114062856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).