2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine

C16H19N3O — CID 80634721

IUPAC2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine
SMILESNCCc1ccc(N2CCOc3ccccc3C2)nc1
InChIInChI=1S/C16H19N3O/c17-8-7-13-5-6-16(18-11-13)19-9-10-20-15-4-2-1-3-14(15)12-19/h1-6,11H,7-10,12,17H2
InChIKeyPOEFZUMVMLOUBO-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.98
Rot. Bonds3

About 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine

2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine (PubChem CID 80634721) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine
PubChem CID80634721
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine
SMILESNCCc1ccc(N2CCOc3ccccc3C2)nc1
InChIInChI=1S/C16H19N3O/c17-8-7-13-5-6-16(18-11-13)19-9-10-20-15-4-2-1-3-14(15)12-19/h1-6,11H,7-10,12,17H2
InChIKeyPOEFZUMVMLOUBO-UHFFFAOYSA-N
XLogP1.98
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine?
The IUPAC name of 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine (CID 80634721) is 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine.
What is the SMILES notation for 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine?
The canonical SMILES for 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine is NCCc1ccc(N2CCOc3ccccc3C2)nc1.
What is the InChIKey of 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine?
The InChIKey is POEFZUMVMLOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c17-8-7-13-5-6-16(18-11-13)19-9-10-20-15-4-2-1-3-14(15)12-19/h1-6,11H,7-10,12,17H2.
What are the key properties of 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine?
2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine has a molecular weight of 269.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-pyridinyl]ethanamine is sourced from PubChem (CID 80634721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).