5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol

C17H21BrN2O — CID 79590480

IUPAC5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N(C)Cc2cccc(Br)c2)cc1O
InChIInChI=1S/C17H21BrN2O/c1-12(19-2)16-8-7-15(10-17(16)21)20(3)11-13-5-4-6-14(18)9-13/h4-10,12,19,21H,11H2,1-3H3
InChIKeyTUZFJMMUGSAQCU-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.07
Rot. Bonds5

About 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol

5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol (PubChem CID 79590480) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
PubChem CID79590480
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
SMILESCNC(C)c1ccc(N(C)Cc2cccc(Br)c2)cc1O
InChIInChI=1S/C17H21BrN2O/c1-12(19-2)16-8-7-15(10-17(16)21)20(3)11-13-5-4-6-14(18)9-13/h4-10,12,19,21H,11H2,1-3H3
InChIKeyTUZFJMMUGSAQCU-UHFFFAOYSA-N
XLogP4.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
CID 79599888
5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590474
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62134209
2-(1-aminoethyl)-5-bromo-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 82972205
2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
CID 63423524
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
3-[(3-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 62971074
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
1-[(3-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416066

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The IUPAC name of 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol (CID 79590480) is 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol.
What is the SMILES notation for 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The canonical SMILES for 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol is CNC(C)c1ccc(N(C)Cc2cccc(Br)c2)cc1O.
What is the InChIKey of 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
The InChIKey is TUZFJMMUGSAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(19-2)16-8-7-15(10-17(16)21)20(3)11-13-5-4-6-14(18)9-13/h4-10,12,19,21H,11H2,1-3H3.
What are the key properties of 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol?
5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol has a molecular weight of 349.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol is sourced from PubChem (CID 79590480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).