N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine

C16H17BrClNO — CID 2162697

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine
SMILESCOc1ccc(Br)cc1CNCCc1cccc(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-20-16-6-5-14(17)10-13(16)11-19-8-7-12-3-2-4-15(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyZTSHUIKUXBMWIU-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.44
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine (PubChem CID 2162697) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine
PubChem CID2162697
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine
SMILESCOc1ccc(Br)cc1CNCCc1cccc(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-20-16-6-5-14(17)10-13(16)11-19-8-7-12-3-2-4-15(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3
InChIKeyZTSHUIKUXBMWIU-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

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-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine (CID 2162697) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine is COc1ccc(Br)cc1CNCCc1cccc(Cl)c1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine?
The InChIKey is ZTSHUIKUXBMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-20-16-6-5-14(17)10-13(16)11-19-8-7-12-3-2-4-15(18)9-12/h2-6,9-10,19H,7-8,11H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine 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 N-[(5-bromo-2-methoxyphenyl)methyl]-2-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 2162697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).