3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol

C16H16BrNO3 — CID 43681827

IUPAC3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1cccc(O)c1
InChIInChI=1S/C16H16BrNO3/c1-10(11-3-2-4-12(19)7-11)18-14-9-16-15(8-13(14)17)20-5-6-21-16/h2-4,7-10,18-19H,5-6H2,1H3
InChIKeyHVYJZBMQFSQJHO-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.10
Rot. Bonds3

About 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol

3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol (PubChem CID 43681827) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
PubChem CID43681827
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
SMILESCC(Nc1cc2c(cc1Br)OCCO2)c1cccc(O)c1
InChIInChI=1S/C16H16BrNO3/c1-10(11-3-2-4-12(19)7-11)18-14-9-16-15(8-13(14)17)20-5-6-21-16/h2-4,7-10,18-19H,5-6H2,1H3
InChIKeyHVYJZBMQFSQJHO-UHFFFAOYSA-N
XLogP4.10
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
CID 43193625
3-[1-(2-bromo-4-chloroanilino)ethyl]phenol
CID 81263630
3-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597330
6-chloro-N-[1-(3-chlorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43674519
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
3-[1-(2-bromo-3-chloroanilino)ethyl]phenol
CID 103477986
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
6-bromo-N-(1-cyclopropylethyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681820
6-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681742
3-[1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)ethyl]phenol
CID 43192226
6-bromo-N-[1-(3-methylpyrazin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 102613385

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol?
The IUPAC name of 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol (CID 43681827) is 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol.
What is the SMILES notation for 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol?
The canonical SMILES for 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol is CC(Nc1cc2c(cc1Br)OCCO2)c1cccc(O)c1.
What is the InChIKey of 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol?
The InChIKey is HVYJZBMQFSQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10(11-3-2-4-12(19)7-11)18-14-9-16-15(8-13(14)17)20-5-6-21-16/h2-4,7-10,18-19H,5-6H2,1H3.
What are the key properties of 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol?
3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol has a molecular weight of 350.21 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol is sourced from PubChem (CID 43681827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).