2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol

C16H18BrNO2 — CID 60946215

IUPAC2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol
SMILESCc1cc(Br)cc(C)c1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-9-6-12(17)7-10(2)16(9)18-11(3)14-8-13(19)4-5-15(14)20/h4-8,11,18-20H,1-3H3
InChIKeyCMVKAVDQZKPXEC-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.65
Rot. Bonds3

About 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol

2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol (PubChem CID 60946215) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol
PubChem CID60946215
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol
SMILESCc1cc(Br)cc(C)c1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO2/c1-9-6-12(17)7-10(2)16(9)18-11(3)14-8-13(19)4-5-15(14)20/h4-8,11,18-20H,1-3H3
InChIKeyCMVKAVDQZKPXEC-UHFFFAOYSA-N
XLogP4.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-bromo-2-methoxy-6-methylanilino)ethyl]phenol
CID 60942739
4-[1-(2,4,6-trimethylanilino)ethyl]benzene-1,3-diol
CID 60924783
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(2,3,5,6-tetrafluoroanilino)ethyl]benzene-1,4-diol
CID 107644082
2-[1-(4-fluoro-2-methylanilino)ethyl]benzene-1,4-diol
CID 43195958
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
4-chloro-2-[(1S)-1-(2,6-dimethylanilino)ethyl]phenol
CID 828639
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
4-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2,6-dimethylaniline
CID 63449107
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol (CID 60946215) is 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol is Cc1cc(Br)cc(C)c1NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol?
The InChIKey is CMVKAVDQZKPXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-9-6-12(17)7-10(2)16(9)18-11(3)14-8-13(19)4-5-15(14)20/h4-8,11,18-20H,1-3H3.
What are the key properties of 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol?
2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol has a molecular weight of 336.23 g/mol, XLogP of 4.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2,6-dimethylanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 60946215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).