2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C10H13NO — CID 15619698

IUPAC2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2ccccc21
InChIInChI=1S/C10H13NO/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9H,3,5,7,11H2
InChIKeyQJQARXIEBJBMRM-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.86
Rot. Bonds

About 2,3,4,5-tetrahydro-1-benzoxepin-5-amine

2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 15619698) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID15619698
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2ccccc21
InChIInChI=1S/C10H13NO/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9H,3,5,7,11H2
InChIKeyQJQARXIEBJBMRM-UHFFFAOYSA-N
XLogP1.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669851
(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669849
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
7-benzyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273161
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153234
9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43155016
(5S)-9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79014554
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153235
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 15619698) is 2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 2,3,4,5-tetrahydro-1-benzoxepin-5-amine is NC1CCCOc2ccccc21.
What is the InChIKey of 2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QJQARXIEBJBMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6,9H,3,5,7,11H2.
What are the key properties of 2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 163.22 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 15619698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).