N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine

C16H16BrCl2NO — CID 102772848

IUPACN-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cc(Cl)ccc2Cl)c(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-16-8-13(18)5-6-15(16)19/h3-8,20H,2,9-10H2,1H3
InChIKeyHSCLVEYUZWZGBV-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.44
Rot. Bonds6

About N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102772848) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102772848
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC NameN-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cc(Cl)ccc2Cl)c(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-16-8-13(18)5-6-15(16)19/h3-8,20H,2,9-10H2,1H3
InChIKeyHSCLVEYUZWZGBV-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[6-(2,5-dichlorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 62296038
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[[5-[(2,5-dichlorophenoxy)methyl]thiophen-2-yl]methyl]ethanamine
CID 107558402
N-[[4-(2,5-dichlorophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43282679
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine (CID 102772848) is N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2cc(Cl)ccc2Cl)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is HSCLVEYUZWZGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-20-9-11-3-4-12(14(17)7-11)10-21-16-8-13(18)5-6-15(16)19/h3-8,20H,2,9-10H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 389.12 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).