3-amino-4-[(4-bromophenyl)methylamino]phenol

C13H13BrN2O — CID 90415269

IUPAC3-amino-4-[(4-bromophenyl)methylamino]phenol
SMILESNc1cc(O)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-10-3-1-9(2-4-10)8-16-13-6-5-11(17)7-12(13)15/h1-7,16-17H,8,15H2
InChIKeyRMEPQQGDARHQDJ-UHFFFAOYSA-N
MW293.16 g/mol
LogP3.35
Rot. Bonds3

About 3-amino-4-[(4-bromophenyl)methylamino]phenol

3-amino-4-[(4-bromophenyl)methylamino]phenol (PubChem CID 90415269) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 3-amino-4-[(4-bromophenyl)methylamino]phenol.

Molecular Properties

Compound Name3-amino-4-[(4-bromophenyl)methylamino]phenol
PubChem CID90415269
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name3-amino-4-[(4-bromophenyl)methylamino]phenol
SMILESNc1cc(O)ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O/c14-10-3-1-9(2-4-10)8-16-13-6-5-11(17)7-12(13)15/h1-7,16-17H,8,15H2
InChIKeyRMEPQQGDARHQDJ-UHFFFAOYSA-N
XLogP3.35
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-bromophenyl)methylamino]phenol?
The IUPAC name of 3-amino-4-[(4-bromophenyl)methylamino]phenol (CID 90415269) is 3-amino-4-[(4-bromophenyl)methylamino]phenol.
What is the SMILES notation for 3-amino-4-[(4-bromophenyl)methylamino]phenol?
The canonical SMILES for 3-amino-4-[(4-bromophenyl)methylamino]phenol is Nc1cc(O)ccc1NCc1ccc(Br)cc1.
What is the InChIKey of 3-amino-4-[(4-bromophenyl)methylamino]phenol?
The InChIKey is RMEPQQGDARHQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-10-3-1-9(2-4-10)8-16-13-6-5-11(17)7-12(13)15/h1-7,16-17H,8,15H2.
What are the key properties of 3-amino-4-[(4-bromophenyl)methylamino]phenol?
3-amino-4-[(4-bromophenyl)methylamino]phenol has a molecular weight of 293.16 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-bromophenyl)methylamino]phenol is sourced from PubChem (CID 90415269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).