N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine

C20H23BrClNO2 — CID 156560187

IUPACN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine
SMILESCN(CCO[C@H]1CCOC1)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C20H23BrClNO2/c1-23(10-12-25-17-9-11-24-14-17)13-15-5-7-16(8-6-15)18-3-2-4-19(21)20(18)22/h2-8,17H,9-14H2,1H3/t17-/m0/s1
InChIKeyGDWBAFNJFQDGKO-KRWDZBQOSA-N
MW424.77 g/mol
LogP5.01
Rot. Bonds7

About N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine

N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine (PubChem CID 156560187) has the molecular formula C20H23BrClNO2 and a molecular weight of 424.77 g/mol. Its IUPAC name is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine.

Molecular Properties

Compound NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine
PubChem CID156560187
Molecular FormulaC20H23BrClNO2
Molecular Weight424.77 g/mol
Exact Mass423.06
IUPAC NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine
SMILESCN(CCO[C@H]1CCOC1)Cc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C20H23BrClNO2/c1-23(10-12-25-17-9-11-24-14-17)13-15-5-7-16(8-6-15)18-3-2-4-19(21)20(18)22/h2-8,17H,9-14H2,1H3/t17-/m0/s1
InChIKeyGDWBAFNJFQDGKO-KRWDZBQOSA-N
XLogP5.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.77
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine 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
(3R)-1-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]pyrrolidin-3-ol
CID 156560216
(3R)-1-[2-[4-(3-bromo-2-chlorophenyl)phenyl]ethyl]pyrrolidin-3-ol
CID 156560223
2-[[4-(3-Bromo-2-chlorophenyl)phenyl]methyl-methylamino]ethyl methanesulfonate
CID 167200935
N-[(2-bromo-4-methylphenyl)methyl]-N-[(2-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383464
N-[(2-bromo-4-methylphenyl)methyl]-N-[(3-chloro-2-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 166383488
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)tetrahydrofuran-3-amine
CID 171934632
4-((3'-Bromo-2'-chloro-[1,1'-biphenyl]-4-yl)methyl)morpholine
CID 171934639
1-(3-Bromo-2-chlorobenzyl)-3-methoxypyrrolidine
CID 172647799
(R)-1-(3-Bromo-2-chlorobenzyl)-3-methoxypyrrolidine
CID 172647800
(S)-1-(3-Bromo-2-chlorobenzyl)-3-methoxypyrrolidine
CID 172647801

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine?
The IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine (CID 156560187) is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine.
What is the SMILES notation for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine?
The canonical SMILES for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine is CN(CCO[C@H]1CCOC1)Cc1ccc(-c2cccc(Br)c2Cl)cc1.
What is the InChIKey of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine?
The InChIKey is GDWBAFNJFQDGKO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23BrClNO2/c1-23(10-12-25-17-9-11-24-14-17)13-15-5-7-16(8-6-15)18-3-2-4-19(21)20(18)22/h2-8,17H,9-14H2,1H3/t17-/m0/s1.
What are the key properties of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine?
N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine has a molecular weight of 424.77 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-N-methyl-2-[(3S)-oxolan-3-yl]oxyethanamine is sourced from PubChem (CID 156560187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).