4-bromo-N-[(3-phenoxyphenyl)methyl]aniline

C19H16BrNO — CID 86024883

IUPAC4-bromo-N-[(3-phenoxyphenyl)methyl]aniline
SMILESBrc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C19H16BrNO/c20-16-9-11-17(12-10-16)21-14-15-5-4-8-19(13-15)22-18-6-2-1-3-7-18/h1-13,21H,14H2
InChIKeyLNHWDVOTTKUULX-UHFFFAOYSA-N
MW354.25 g/mol
LogP5.85
Rot. Bonds5

About 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline

4-bromo-N-[(3-phenoxyphenyl)methyl]aniline (PubChem CID 86024883) has the molecular formula C19H16BrNO and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(3-phenoxyphenyl)methyl]aniline
PubChem CID86024883
Molecular FormulaC19H16BrNO
Molecular Weight354.25 g/mol
Exact Mass353.04
IUPAC Name4-bromo-N-[(3-phenoxyphenyl)methyl]aniline
SMILESBrc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIInChI=1S/C19H16BrNO/c20-16-9-11-17(12-10-16)21-14-15-5-4-8-19(13-15)22-18-6-2-1-3-7-18/h1-13,21H,14H2
InChIKeyLNHWDVOTTKUULX-UHFFFAOYSA-N
XLogP5.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.25
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline (CID 86024883) is 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline is Brc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1.
What is the InChIKey of 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline?
The InChIKey is LNHWDVOTTKUULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO/c20-16-9-11-17(12-10-16)21-14-15-5-4-8-19(13-15)22-18-6-2-1-3-7-18/h1-13,21H,14H2.
What are the key properties of 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline?
4-bromo-N-[(3-phenoxyphenyl)methyl]aniline has a molecular weight of 354.25 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-phenoxyphenyl)methyl]aniline is sourced from PubChem (CID 86024883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).