2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine

C15H15BrN2O2 — CID 103744166

IUPAC2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
SMILESBrc1ncccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H15BrN2O2/c16-15-12(3-1-6-17-15)18-10-11-4-5-13-14(9-11)20-8-2-7-19-13/h1,3-6,9,18H,2,7-8,10H2
InChIKeyVMHNOEUKNCKEFW-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.62
Rot. Bonds3

About 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine

2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine (PubChem CID 103744166) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine.

Molecular Properties

Compound Name2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
PubChem CID103744166
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
SMILESBrc1ncccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H15BrN2O2/c16-15-12(3-1-6-17-15)18-10-11-4-5-13-14(9-11)20-8-2-7-19-13/h1,3-6,9,18H,2,7-8,10H2
InChIKeyVMHNOEUKNCKEFW-UHFFFAOYSA-N
XLogP3.62
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.62
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

2-bromo-3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)aniline
CID 103477918
2-bromo-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyridin-3-amine
CID 104819771
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-fluoroaniline
CID 60868599
2-bromo-N-(1H-indol-6-ylmethyl)pyridin-3-amine
CID 114051468
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
2-bromo-N-[(6-methyl-3-pyridinyl)methyl]pyridin-3-amine
CID 104819732
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
3-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2,3-diamine
CID 104539752

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine?
The IUPAC name of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine (CID 103744166) is 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine.
What is the SMILES notation for 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine?
The canonical SMILES for 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine is Brc1ncccc1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine?
The InChIKey is VMHNOEUKNCKEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c16-15-12(3-1-6-17-15)18-10-11-4-5-13-14(9-11)20-8-2-7-19-13/h1,3-6,9,18H,2,7-8,10H2.
What are the key properties of 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine?
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine has a molecular weight of 335.20 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine is sourced from PubChem (CID 103744166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).