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

C16H17NO — CID 43155016

IUPAC9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(-c3ccccc3)cccc21
InChIInChI=1S/C16H17NO/c17-15-10-5-11-18-16-13(8-4-9-14(15)16)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,17H2
InChIKeyZCKAMQWIEQYKHK-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.53
Rot. Bonds1

About 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43155016) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43155016
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2c(-c3ccccc3)cccc21
InChIInChI=1S/C16H17NO/c17-15-10-5-11-18-16-13(8-4-9-14(15)16)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,17H2
InChIKeyZCKAMQWIEQYKHK-UHFFFAOYSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43155016) is 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is NC1CCCOc2c(-c3ccccc3)cccc21.
What is the InChIKey of 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZCKAMQWIEQYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c17-15-10-5-11-18-16-13(8-4-9-14(15)16)12-6-2-1-3-7-12/h1-4,6-9,15H,5,10-11,17H2.
What are the key properties of 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 239.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43155016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).