4-aminophenol;2-bromoaniline

C12H13BrN2O — CID 159371266

IUPAC4-aminophenol;2-bromoaniline
SMILESNc1ccc(O)cc1.Nc1ccccc1Br
InChIInChI=1S/C6H6BrN.C6H7NO/c7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5/h1-4H,8H2;1-4,8H,7H2
InChIKeyLJTUZMYLXBDJRG-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.01
Rot. Bonds

About 4-aminophenol;2-bromoaniline

4-aminophenol;2-bromoaniline (PubChem CID 159371266) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-aminophenol;2-bromoaniline.

Molecular Properties

Compound Name4-aminophenol;2-bromoaniline
PubChem CID159371266
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-aminophenol;2-bromoaniline
SMILESNc1ccc(O)cc1.Nc1ccccc1Br
InChIInChI=1S/C6H6BrN.C6H7NO/c7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5/h1-4H,8H2;1-4,8H,7H2
InChIKeyLJTUZMYLXBDJRG-UHFFFAOYSA-N
XLogP3.01
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-bromoaniline
CID 162048621
aniline;benzene;benzene-1,4-diol
CID 175585204
lithium;4-aminophenol;hydride
CID 173115053
sodium;4-aminophenol;hydride
CID 173115063
5-aminonaphthalen-1-ol;4-aminophenol
CID 19990694
aniline;benzene-1,4-diol;2-methylaniline
CID 134248638
aniline;phenol
CID 174726991
aniline;benzene;phenol
CID 159610058
4-(4-aminophenyl)aniline;phenol
CID 159428015
4-aminophenol;phenylmethanol
CID 174233952
4-aminophenol;2-methylbenzene-1,4-diamine
CID 160894868
4-[(2-amino-6-bromophenoxy)methyl]phenol
CID 81499279

Frequently Asked Questions

What is the IUPAC name of 4-aminophenol;2-bromoaniline?
The IUPAC name of 4-aminophenol;2-bromoaniline (CID 159371266) is 4-aminophenol;2-bromoaniline.
What is the SMILES notation for 4-aminophenol;2-bromoaniline?
The canonical SMILES for 4-aminophenol;2-bromoaniline is Nc1ccc(O)cc1.Nc1ccccc1Br.
What is the InChIKey of 4-aminophenol;2-bromoaniline?
The InChIKey is LJTUZMYLXBDJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN.C6H7NO/c7-5-3-1-2-4-6(5)8;7-5-1-3-6(8)4-2-5/h1-4H,8H2;1-4,8H,7H2.
What are the key properties of 4-aminophenol;2-bromoaniline?
4-aminophenol;2-bromoaniline has a molecular weight of 281.15 g/mol, XLogP of 3.01, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminophenol;2-bromoaniline is sourced from PubChem (CID 159371266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).