2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate

C17H19BrClNO3S — CID 167200935

IUPAC2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C17H19BrClNO3S/c1-20(10-11-23-24(2,21)22)12-13-6-8-14(9-7-13)15-4-3-5-16(18)17(15)19/h3-9H,10-12H2,1-2H3
InChIKeyPMMRWIIRAVSNQI-UHFFFAOYSA-N
MW432.77 g/mol
LogP4.18
Rot. Bonds7

About 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate

2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate (PubChem CID 167200935) has the molecular formula C17H19BrClNO3S and a molecular weight of 432.77 g/mol. Its IUPAC name is 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate
PubChem CID167200935
Molecular FormulaC17H19BrClNO3S
Molecular Weight432.77 g/mol
Exact Mass431.00
IUPAC Name2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate
SMILESCN(CCOS(C)(=O)=O)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C17H19BrClNO3S/c1-20(10-11-23-24(2,21)22)12-13-6-8-14(9-7-13)15-4-3-5-16(18)17(15)19/h3-9H,10-12H2,1-2H3
InChIKeyPMMRWIIRAVSNQI-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.77
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate 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-[[4-(3-Bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethanol
CID 156560186
N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine
CID 156560187
(3R)-1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]pyrrolidin-3-ol
CID 156560216
N-((3'-Bromo-2'-chloro-[1,1'-biphenyl]-4-yl)methyl)-2-methoxyethanamine
CID 171934630
N-((3'-Bromo-2'-chloro-[1,1'-biphenyl]-4-yl)methyl)-N-ethylethanamine
CID 171934636
4-((3'-Bromo-2'-chloro-[1,1'-biphenyl]-4-yl)methyl)morpholine
CID 171934639

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate?
The IUPAC name of 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate (CID 167200935) is 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate is CN(CCOS(C)(=O)=O)Cc1ccc(-c2cccc(Br)c2Cl)cc1.
What is the InChIKey of 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate?
The InChIKey is PMMRWIIRAVSNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO3S/c1-20(10-11-23-24(2,21)22)12-13-6-8-14(9-7-13)15-4-3-5-16(18)17(15)19/h3-9H,10-12H2,1-2H3.
What are the key properties of 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate?
2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate has a molecular weight of 432.77 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate is sourced from PubChem (CID 167200935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).