2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol

C14H14BrNO2 — CID 107710405

IUPAC2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc(Br)c1)c1c(O)cccc1O
InChIInChI=1S/C14H14BrNO2/c1-9(14-12(17)6-3-7-13(14)18)16-11-5-2-4-10(15)8-11/h2-9,16-18H,1H3
InChIKeyIKNGTBXQHOOLLP-UHFFFAOYSA-N
MW308.18 g/mol
LogP4.03
Rot. Bonds3

About 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol

2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol (PubChem CID 107710405) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
PubChem CID107710405
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol
SMILESCC(Nc1cccc(Br)c1)c1c(O)cccc1O
InChIInChI=1S/C14H14BrNO2/c1-9(14-12(17)6-3-7-13(14)18)16-11-5-2-4-10(15)8-11/h2-9,16-18H,1H3
InChIKeyIKNGTBXQHOOLLP-UHFFFAOYSA-N
XLogP4.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-propan-2-ylaniline
CID 23291934
2-[1-(3-methylsulfanylanilino)ethyl]benzene-1,3-diol
CID 107710302
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
2-[1-(3-fluoro-4-hydroxyanilino)ethyl]benzene-1,3-diol
CID 107711014
2-[1-(3-methylsulfonylanilino)ethyl]benzene-1,3-diol
CID 107710778
2-[1-(4-bromo-2-chloroanilino)ethyl]benzene-1,3-diol
CID 107710545
3-bromo-N-(1-pyridin-2-ylethyl)aniline
CID 43194583
3-bromo-N-[1-(3-chlorophenyl)ethyl]aniline
CID 43100997
2-[1-[5-bromo-2-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 107710730
3-bromo-N-(1,1-difluoropropan-2-yl)aniline
CID 102867830
3-bromo-N-[1-(2,3,4-trichlorophenyl)ethyl]aniline
CID 43762854

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol (CID 107710405) is 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol is CC(Nc1cccc(Br)c1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol?
The InChIKey is IKNGTBXQHOOLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-9(14-12(17)6-3-7-13(14)18)16-11-5-2-4-10(15)8-11/h2-9,16-18H,1H3.
What are the key properties of 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol?
2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol has a molecular weight of 308.18 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromoanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).