2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine

C12H17NO — CID 83829835

IUPAC2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
SMILESNCCc1cccc2c1OCCCC2
InChIInChI=1S/C12H17NO/c13-8-7-11-6-3-5-10-4-1-2-9-14-12(10)11/h3,5-6H,1-2,4,7-9,13H2
InChIKeyZRDGQSIOAXFVQR-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.90
Rot. Bonds2

About 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine

2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine (PubChem CID 83829835) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
PubChem CID83829835
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
SMILESNCCc1cccc2c1OCCCC2
InChIInChI=1S/C12H17NO/c13-8-7-11-6-3-5-10-4-1-2-9-14-12(10)11/h3,5-6H,1-2,4,7-9,13H2
InChIKeyZRDGQSIOAXFVQR-UHFFFAOYSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dihydro-2H-1,4-benzoxathiepin-9-yl)ethanamine
CID 83834611
1-(3,4-dihydro-2H-chromen-8-yl)pentan-3-amine
CID 114746879
2-(4H-1,3-benzodioxin-8-yl)ethanamine
CID 82409644
8-(2-methylpropyl)-3,4-dihydro-2H-chromene
CID 160635539
1-(3,4-dihydro-2H-chromen-8-yl)hexan-3-one
CID 114746846
(2R)-4-(2,3-dihydro-1-benzofuran-7-yl)butan-2-amine
CID 131577312
1-(3,4-dihydro-2H-chromen-8-yl)-N,4,4-trimethylpentan-3-amine
CID 114746942
N-[2-(2,3-dihydro-1-benzofuran-7-yl)ethyl]propan-2-amine
CID 114746763
3-(3,4-dihydro-2H-chromen-8-yl)-3-methylbutan-1-amine
CID 114747537
7-(2-isocyanoethyl)-2,3-dihydro-1-benzofuran
CID 83481550
3-(3,4-dihydro-2H-chromen-8-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114746898
4-(3,4-dihydro-2H-chromen-8-yl)-N-propylbutan-2-amine
CID 114746902

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine?
The IUPAC name of 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine (CID 83829835) is 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine.
What is the SMILES notation for 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine?
The canonical SMILES for 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine is NCCc1cccc2c1OCCCC2.
What is the InChIKey of 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine?
The InChIKey is ZRDGQSIOAXFVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c13-8-7-11-6-3-5-10-4-1-2-9-14-12(10)11/h3,5-6H,1-2,4,7-9,13H2.
What are the key properties of 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine?
2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine has a molecular weight of 191.27 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine is sourced from PubChem (CID 83829835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).