N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine

C16H17BrClNO — CID 63552227

IUPACN-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-13-14(18)5-4-6-16(13)20-15-8-7-12(17)9-11(15)2/h4-9,19H,3,10H2,1-2H3
InChIKeyPSXPHIBACASDMP-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.31
Rot. Bonds5

About N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine

N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine (PubChem CID 63552227) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine
PubChem CID63552227
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine
SMILESCCNCc1c(Cl)cccc1Oc1ccc(Br)cc1C
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-13-14(18)5-4-6-16(13)20-15-8-7-12(17)9-11(15)2/h4-9,19H,3,10H2,1-2H3
InChIKeyPSXPHIBACASDMP-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(bromomethyl)-1-(4-bromo-2-methylphenoxy)-3-chlorobenzene
CID 107088464
N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]cyclopropanamine
CID 63552228
N-[[2-chloro-6-(2-chlorophenoxy)phenyl]methyl]ethanamine
CID 43282972
N-[[2-chloro-6-(3,5-dimethylphenoxy)phenyl]methyl]ethanamine
CID 43283090
N-[[2-chloro-6-(3-chloro-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 116689563
N-[[2-chloro-6-(2-ethylphenoxy)phenyl]methyl]ethanamine
CID 43283802
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]ethanamine
CID 63552221
N-[[2-chloro-6-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 114319014
N-[[2-[(3-bromo-5-fluorophenyl)methoxy]-6-chlorophenyl]methyl]ethanamine
CID 114319001
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]ethanamine
CID 114318997
N-[[2-chloro-6-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43282754

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine (CID 63552227) is N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine is CCNCc1c(Cl)cccc1Oc1ccc(Br)cc1C.
What is the InChIKey of N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine?
The InChIKey is PSXPHIBACASDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-3-19-10-13-14(18)5-4-6-16(13)20-15-8-7-12(17)9-11(15)2/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine?
N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine has a molecular weight of 354.68 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-methylphenoxy)-6-chlorophenyl]methyl]ethanamine is sourced from PubChem (CID 63552227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).