N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine

C16H17BrClNO — CID 63550708

IUPACN-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(Br)cc2Cl)cc1C
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-12-4-6-14(8-11(12)2)20-16-7-5-13(17)9-15(16)18/h4-9,19H,3,10H2,1-2H3
InChIKeyVANCMGCVAIUYDL-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.31
Rot. Bonds5

About N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine

N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine (PubChem CID 63550708) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
PubChem CID63550708
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Oc2ccc(Br)cc2Cl)cc1C
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-12-4-6-14(8-11(12)2)20-16-7-5-13(17)9-15(16)18/h4-9,19H,3,10H2,1-2H3
InChIKeyVANCMGCVAIUYDL-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

N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]ethanamine
CID 63552221
N-[[4-(4-bromophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221726
N-[[4-(4-chlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 55221727
1-[4-(2-chloro-4-methylphenoxy)-2-methylphenyl]-N-methylmethanamine
CID 63552216
N-[[4-(3,5-dichlorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 63551836
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
N-[[4-(4-bromo-2-chlorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 81251297
N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63552049
1-[4-(4-bromo-2,5-dichlorophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 107659558
N-[[4-(4-fluorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 62130842
N-[[6-(4-bromo-2-chlorophenoxy)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 62321679
N-[[2-methyl-4-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 55221832

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine (CID 63550708) is N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine is CCNCc1ccc(Oc2ccc(Br)cc2Cl)cc1C.
What is the InChIKey of N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine?
The InChIKey is VANCMGCVAIUYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-3-19-10-12-4-6-14(8-11(12)2)20-16-7-5-13(17)9-15(16)18/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine?
N-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]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-[[4-(4-bromo-2-chlorophenoxy)-2-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 63550708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).