N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C13H12BrNO2S — CID 43646965

IUPACN-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESBrc1cc(CNc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H12BrNO2S/c14-13-5-9(8-18-13)7-15-10-1-2-11-12(6-10)17-4-3-16-11/h1-2,5-6,8,15H,3-4,7H2
InChIKeyDIISNBFHSKTEAR-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.89
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43646965) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43646965
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESBrc1cc(CNc2ccc3c(c2)OCCO3)cs1
InChIInChI=1S/C13H12BrNO2S/c14-13-5-9(8-18-13)7-15-10-1-2-11-12(6-10)17-4-3-16-11/h1-2,5-6,8,15H,3-4,7H2
InChIKeyDIISNBFHSKTEAR-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
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

N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
N-[(3-bromo-5-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79669951
2-[(5-bromothiophen-3-yl)methyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119119354
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N-[(5-bromothiophen-3-yl)methyl]-4-fluoro-3-methylaniline
CID 62810399
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115525956
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 60727721
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
CID 79054546
[4-[(5-bromothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 43745273
N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline
CID 62809151

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43646965) is N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is Brc1cc(CNc2ccc3c(c2)OCCO3)cs1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is DIISNBFHSKTEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-13-5-9(8-18-13)7-15-10-1-2-11-12(6-10)17-4-3-16-11/h1-2,5-6,8,15H,3-4,7H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 326.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43646965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).