3-bromo-4-phenylmethoxyaniline;hydrochloride

C13H13BrClNO — CID 22110942

IUPAC3-bromo-4-phenylmethoxyaniline;hydrochloride
SMILESCl.Nc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C13H12BrNO.ClH/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H
InChIKeyUZLUVEXKEONRQI-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.03
Rot. Bonds3

About 3-bromo-4-phenylmethoxyaniline;hydrochloride

3-bromo-4-phenylmethoxyaniline;hydrochloride (PubChem CID 22110942) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 3-bromo-4-phenylmethoxyaniline;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-phenylmethoxyaniline;hydrochloride
PubChem CID22110942
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name3-bromo-4-phenylmethoxyaniline;hydrochloride
SMILESCl.Nc1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C13H12BrNO.ClH/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H
InChIKeyUZLUVEXKEONRQI-UHFFFAOYSA-N
XLogP4.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-phenylmethoxyaniline;hydrochloride?
The IUPAC name of 3-bromo-4-phenylmethoxyaniline;hydrochloride (CID 22110942) is 3-bromo-4-phenylmethoxyaniline;hydrochloride.
What is the SMILES notation for 3-bromo-4-phenylmethoxyaniline;hydrochloride?
The canonical SMILES for 3-bromo-4-phenylmethoxyaniline;hydrochloride is Cl.Nc1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-phenylmethoxyaniline;hydrochloride?
The InChIKey is UZLUVEXKEONRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO.ClH/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10;/h1-8H,9,15H2;1H.
What are the key properties of 3-bromo-4-phenylmethoxyaniline;hydrochloride?
3-bromo-4-phenylmethoxyaniline;hydrochloride has a molecular weight of 314.61 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-phenylmethoxyaniline;hydrochloride is sourced from PubChem (CID 22110942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).