2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine

C16H17BrClNO — CID 115464894

IUPAC2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyHDXVIDZQJKGNSY-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.44
Rot. Bonds6

About 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine

2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine (PubChem CID 115464894) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
PubChem CID115464894
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine
SMILESCNCCc1ccccc1COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H17BrClNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3
InChIKeyHDXVIDZQJKGNSY-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464733
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
1-[3-[(2-bromo-4-chlorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457535
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
2-[2-[(2-methoxy-4-methylphenoxy)methyl]phenyl]-N-methylethanamine
CID 115464699
2-[2-[(2,4-dichlorophenoxy)methyl]phenyl]ethanamine
CID 115464873
2-[2-[(3-bromophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464862
2-[2-[(2-chlorophenyl)methoxymethyl]phenyl]-N-methylethanamine
CID 115464549
2-(5-chloro-2-ethoxyphenyl)-N-methylethanamine
CID 82550128
2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 115464889
1-[(2-bromophenyl)methoxy]-4-chloro-2-fluorobenzene
CID 146004192
1-[2-[(2,5-dichlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 65318694

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine?
The IUPAC name of 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine (CID 115464894) is 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine?
The canonical SMILES for 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine is CNCCc1ccccc1COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine?
The InChIKey is HDXVIDZQJKGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-19-9-8-12-4-2-3-5-13(12)11-20-16-7-6-14(18)10-15(16)17/h2-7,10,19H,8-9,11H2,1H3.
What are the key properties of 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine?
2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 115464894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).