2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol

C16H18BrNO3 — CID 61167159

IUPAC2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO3/c1-10(12-8-11(19)6-7-16(12)20)18-15-5-3-4-14(17)13(15)9-21-2/h3-8,10,18-20H,9H2,1-2H3
InChIKeyXQRIRYJMQDYOAW-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.18
Rot. Bonds5

About 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol

2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol (PubChem CID 61167159) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
PubChem CID61167159
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol
SMILESCOCc1c(Br)cccc1NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H18BrNO3/c1-10(12-8-11(19)6-7-16(12)20)18-15-5-3-4-14(17)13(15)9-21-2/h3-8,10,18-20H,9H2,1-2H3
InChIKeyXQRIRYJMQDYOAW-UHFFFAOYSA-N
XLogP4.18
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-bromo-2-(methoxymethyl)anilino]ethyl]-4-methylphenol
CID 61168352
5-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,3-diol
CID 107706265
3-bromo-N-[1-(2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452786
3-bromo-N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-(methoxymethyl)aniline
CID 61167356
3-bromo-N-[1-(4-bromo-2-chlorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 82778375
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452354
3-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 63452652
2-[1-[2-(2-methoxyethyl)anilino]ethyl]benzene-1,4-diol
CID 102903701
2-[1-(2-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43192467
2-[1-(2-tert-butylanilino)ethyl]benzene-1,4-diol
CID 43682928
2-[1-(2,6-dibromoanilino)ethyl]-4-methoxyphenol
CID 107597660
2-[1-[2-(ethoxymethyl)anilino]ethyl]benzene-1,4-diol
CID 43750383

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol (CID 61167159) is 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol is COCc1c(Br)cccc1NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol?
The InChIKey is XQRIRYJMQDYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(12-8-11(19)6-7-16(12)20)18-15-5-3-4-14(17)13(15)9-21-2/h3-8,10,18-20H,9H2,1-2H3.
What are the key properties of 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol?
2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol has a molecular weight of 352.23 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-bromo-2-(methoxymethyl)anilino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 61167159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).