N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

C16H17BrClNO — CID 4716524

IUPACN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3
InChIKeyORVDFXFQIBURPI-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.79
Rot. Bonds6

About N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 4716524) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID4716524
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3
InChIKeyORVDFXFQIBURPI-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine (CID 4716524) is N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine is CCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is ORVDFXFQIBURPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine?
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 354.68 g/mol, XLogP of 4.79, 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-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 4716524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).