5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine

C14H12BrClN2O2 — CID 103930523

IUPAC5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine
SMILESClc1ncc(NCc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c15-11-6-10(8-18-14(11)16)17-7-9-1-2-12-13(5-9)20-4-3-19-12/h1-2,5-6,8,17H,3-4,7H2
InChIKeyDBRXTQQMIUQBFE-UHFFFAOYSA-N
MW355.62 g/mol
LogP3.88
Rot. Bonds3

About 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine

5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine (PubChem CID 103930523) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine
PubChem CID103930523
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC Name5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine
SMILESClc1ncc(NCc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C14H12BrClN2O2/c15-11-6-10(8-18-14(11)16)17-7-9-1-2-12-13(5-9)20-4-3-19-12/h1-2,5-6,8,17H,3-4,7H2
InChIKeyDBRXTQQMIUQBFE-UHFFFAOYSA-N
XLogP3.88
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridin-3-amine
CID 103930553
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methylpyridin-3-amine
CID 103926145
4-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzamide
CID 75446192
3-[[(5-bromo-6-chloro-3-pyridinyl)amino]methyl]benzonitrile
CID 113353612
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
5-bromo-6-chloro-N-[(5-methylfuran-2-yl)methyl]pyridin-3-amine
CID 103930537
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)benzonitrile
CID 43347932
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
CID 63448939
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine?
The IUPAC name of 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine (CID 103930523) is 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine?
The canonical SMILES for 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine is Clc1ncc(NCc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine?
The InChIKey is DBRXTQQMIUQBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c15-11-6-10(8-18-14(11)16)17-7-9-1-2-12-13(5-9)20-4-3-19-12/h1-2,5-6,8,17H,3-4,7H2.
What are the key properties of 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine?
5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine has a molecular weight of 355.62 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 103930523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).