2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol

C15H13Br2NO3 — CID 61048853

IUPAC2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
SMILESOCC(Nc1ccccc1Br)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-3-1-2-4-12(10)18-13(7-19)9-5-11(17)15-14(6-9)20-8-21-15/h1-6,13,18-19H,7-8H2
InChIKeyPMFVESWWOGASDS-UHFFFAOYSA-N
MW415.08 g/mol
LogP4.09
Rot. Bonds4

About 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol

2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol (PubChem CID 61048853) has the molecular formula C15H13Br2NO3 and a molecular weight of 415.08 g/mol. Its IUPAC name is 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
PubChem CID61048853
Molecular FormulaC15H13Br2NO3
Molecular Weight415.08 g/mol
Exact Mass412.93
IUPAC Name2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
SMILESOCC(Nc1ccccc1Br)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H13Br2NO3/c16-10-3-1-2-4-12(10)18-13(7-19)9-5-11(17)15-14(6-9)20-8-21-15/h1-6,13,18-19H,7-8H2
InChIKeyPMFVESWWOGASDS-UHFFFAOYSA-N
XLogP4.09
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.08
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-bromoanilino)-2-phenylethanol
CID 135041919
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-chloroanilino)acetonitrile
CID 61004879
2-(2-bromoanilino)-2-(3-cyclopropylphenyl)ethanol
CID 79980667
2-(2-bromoanilino)-2-(1-methylpyrazol-4-yl)ethanol
CID 61048451
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 62722937
2-(2-bromoanilino)-2-(4-propoxyphenyl)ethanol
CID 62497133
2-(2-bromoanilino)-2-(2,4,6-trimethylphenyl)ethanol
CID 61048449
1-benzofuran-2-yl-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 114723309
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol (CID 61048853) is 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol is OCC(Nc1ccccc1Br)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol?
The InChIKey is PMFVESWWOGASDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO3/c16-10-3-1-2-4-12(10)18-13(7-19)9-5-11(17)15-14(6-9)20-8-21-15/h1-6,13,18-19H,7-8H2.
What are the key properties of 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol?
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol has a molecular weight of 415.08 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 61048853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).