3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline

C21H20BrNO — CID 165346094

IUPAC3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline
SMILESBrc1cccc(NCCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H20BrNO/c22-19-7-4-8-20(15-19)23-14-13-17-9-11-21(12-10-17)24-16-18-5-2-1-3-6-18/h1-12,15,23H,13-14,16H2
InChIKeyUYKWQNXGLGVVTJ-UHFFFAOYSA-N
MW382.30 g/mol
LogP5.68
Rot. Bonds7

About 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline

3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline (PubChem CID 165346094) has the molecular formula C21H20BrNO and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline
PubChem CID165346094
Molecular FormulaC21H20BrNO
Molecular Weight382.30 g/mol
Exact Mass381.07
IUPAC Name3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline
SMILESBrc1cccc(NCCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H20BrNO/c22-19-7-4-8-20(15-19)23-14-13-17-9-11-21(12-10-17)24-16-18-5-2-1-3-6-18/h1-12,15,23H,13-14,16H2
InChIKeyUYKWQNXGLGVVTJ-UHFFFAOYSA-N
XLogP5.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.30
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline (CID 165346094) is 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline is Brc1cccc(NCCc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline?
The InChIKey is UYKWQNXGLGVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO/c22-19-7-4-8-20(15-19)23-14-13-17-9-11-21(12-10-17)24-16-18-5-2-1-3-6-18/h1-12,15,23H,13-14,16H2.
What are the key properties of 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline?
3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline has a molecular weight of 382.30 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-phenylmethoxyphenyl)ethyl]aniline is sourced from PubChem (CID 165346094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).