N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine

C16H17BrClNO — CID 171934630

IUPACN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-20-10-9-19-11-12-5-7-13(8-6-12)14-3-2-4-15(17)16(14)18/h2-8,19H,9-11H2,1H3
InChIKeyQFQQOXRQTIMZGG-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.51
Rot. Bonds6

About N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine

N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 171934630) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID171934630
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(-c2cccc(Br)c2Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-20-10-9-19-11-12-5-7-13(8-6-12)14-3-2-4-15(17)16(14)18/h2-8,19H,9-11H2,1H3
InChIKeyQFQQOXRQTIMZGG-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine (CID 171934630) is N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(-c2cccc(Br)c2Cl)cc1.
What is the InChIKey of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is QFQQOXRQTIMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-20-10-9-19-11-12-5-7-13(8-6-12)14-3-2-4-15(17)16(14)18/h2-8,19H,9-11H2,1H3.
What are the key properties of N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-2-chlorophenyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 171934630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).