2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine

C16H20N2OS — CID 63189538

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)N1CCOc2ccccc2C1
InChIInChI=1S/C16H20N2OS/c1-12-6-9-20-16(12)14(10-17)18-7-8-19-15-5-3-2-4-13(15)11-18/h2-6,9,14H,7-8,10-11,17H2,1H3
InChIKeyJCBQBKPFDRBMSA-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.95
Rot. Bonds3

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine (PubChem CID 63189538) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
PubChem CID63189538
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
SMILESCc1ccsc1C(CN)N1CCOc2ccccc2C1
InChIInChI=1S/C16H20N2OS/c1-12-6-9-20-16(12)14(10-17)18-7-8-19-15-5-3-2-4-13(15)11-18/h2-6,9,14H,7-8,10-11,17H2,1H3
InChIKeyJCBQBKPFDRBMSA-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine (CID 63189538) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine is Cc1ccsc1C(CN)N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine?
The InChIKey is JCBQBKPFDRBMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-6-9-20-16(12)14(10-17)18-7-8-19-15-5-3-2-4-13(15)11-18/h2-6,9,14H,7-8,10-11,17H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine has a molecular weight of 288.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine is sourced from PubChem (CID 63189538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).