2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine

C15H15BrN2O3 — CID 104819771

IUPAC2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
SMILESCOc1cc(CNc2cccnc2Br)cc2c1OCCO2
InChIInChI=1S/C15H15BrN2O3/c1-19-12-7-10(8-13-14(12)21-6-5-20-13)9-18-11-3-2-4-17-15(11)16/h2-4,7-8,18H,5-6,9H2,1H3
InChIKeyRSQZBDZLRGKPGL-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.24
Rot. Bonds4

About 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine

2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine (PubChem CID 104819771) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
PubChem CID104819771
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
SMILESCOc1cc(CNc2cccnc2Br)cc2c1OCCO2
InChIInChI=1S/C15H15BrN2O3/c1-19-12-7-10(8-13-14(12)21-6-5-20-13)9-18-11-3-2-4-17-15(11)16/h2-4,7-8,18H,5-6,9H2,1H3
InChIKeyRSQZBDZLRGKPGL-UHFFFAOYSA-N
XLogP3.24
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415510
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598633
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
CID 113342021

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The IUPAC name of 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine (CID 104819771) is 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The canonical SMILES for 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine is COc1cc(CNc2cccnc2Br)cc2c1OCCO2.
What is the InChIKey of 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
The InChIKey is RSQZBDZLRGKPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-19-12-7-10(8-13-14(12)21-6-5-20-13)9-18-11-3-2-4-17-15(11)16/h2-4,7-8,18H,5-6,9H2,1H3.
What are the key properties of 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine?
2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine has a molecular weight of 351.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 104819771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).