2-[(2-bromoanilino)methyl]phenol;hydrochloride

C13H13BrClNO — CID 126460187

IUPAC2-[(2-bromoanilino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1CNc1ccccc1Br
InChIInChI=1S/C13H12BrNO.ClH/c14-11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16;/h1-8,15-16H,9H2;1H
InChIKeyGLZTXKOTXVSXHK-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.19
Rot. Bonds3

About 2-[(2-bromoanilino)methyl]phenol;hydrochloride

2-[(2-bromoanilino)methyl]phenol;hydrochloride (PubChem CID 126460187) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is 2-[(2-bromoanilino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(2-bromoanilino)methyl]phenol;hydrochloride
PubChem CID126460187
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name2-[(2-bromoanilino)methyl]phenol;hydrochloride
SMILESCl.Oc1ccccc1CNc1ccccc1Br
InChIInChI=1S/C13H12BrNO.ClH/c14-11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16;/h1-8,15-16H,9H2;1H
InChIKeyGLZTXKOTXVSXHK-UHFFFAOYSA-N
XLogP4.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(hydroxymethyl)anilino]methyl]phenol
CID 43743175
2-[(2-methylanilino)methyl]phenol
CID 3240149
2-[(2,4,6-tribromoanilino)methyl]phenol
CID 28991854
2-bromo-N-(quinolin-8-ylmethyl)aniline
CID 28616025
2-[(2-bromophenyl)methylamino]benzoic acid
CID 43139537
4-[(2-bromoanilino)methyl]-2,6-difluorophenol
CID 79886224
2-[(2,3-dimethylanilino)methyl]phenol
CID 3236047
2-[[2-(dimethylamino)anilino]methyl]phenol
CID 43726496
2-[(3-bromo-2-hydroxyphenyl)methylamino]benzonitrile
CID 61390093
2-bromo-6-[(2-propan-2-ylanilino)methyl]phenol
CID 61390242
2-bromo-6-[[2-(methoxymethyl)anilino]methyl]phenol
CID 61390986
2-bromo-N-(pyrimidin-2-ylmethyl)aniline
CID 62699905

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoanilino)methyl]phenol;hydrochloride?
The IUPAC name of 2-[(2-bromoanilino)methyl]phenol;hydrochloride (CID 126460187) is 2-[(2-bromoanilino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(2-bromoanilino)methyl]phenol;hydrochloride?
The canonical SMILES for 2-[(2-bromoanilino)methyl]phenol;hydrochloride is Cl.Oc1ccccc1CNc1ccccc1Br.
What is the InChIKey of 2-[(2-bromoanilino)methyl]phenol;hydrochloride?
The InChIKey is GLZTXKOTXVSXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO.ClH/c14-11-6-2-3-7-12(11)15-9-10-5-1-4-8-13(10)16;/h1-8,15-16H,9H2;1H.
What are the key properties of 2-[(2-bromoanilino)methyl]phenol;hydrochloride?
2-[(2-bromoanilino)methyl]phenol;hydrochloride has a molecular weight of 314.61 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoanilino)methyl]phenol;hydrochloride is sourced from PubChem (CID 126460187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).