1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride

C11H16ClNO — CID 165145940

IUPAC1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride
SMILESCl.NCC1CCOCc2ccccc21
InChIInChI=1S/C11H15NO.ClH/c12-7-9-5-6-13-8-10-3-1-2-4-11(9)10;/h1-4,9H,5-8,12H2;1H
InChIKeyYPUJIRPQEOVKEB-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.07
Rot. Bonds1

About 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride

1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride (PubChem CID 165145940) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride.

Molecular Properties

Compound Name1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride
PubChem CID165145940
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride
SMILESCl.NCC1CCOCc2ccccc21
InChIInChI=1S/C11H15NO.ClH/c12-7-9-5-6-13-8-10-3-1-2-4-11(9)10;/h1-4,9H,5-8,12H2;1H
InChIKeyYPUJIRPQEOVKEB-UHFFFAOYSA-N
XLogP2.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride?
The IUPAC name of 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride (CID 165145940) is 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride.
What is the SMILES notation for 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride?
The canonical SMILES for 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride is Cl.NCC1CCOCc2ccccc21.
What is the InChIKey of 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride?
The InChIKey is YPUJIRPQEOVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO.ClH/c12-7-9-5-6-13-8-10-3-1-2-4-11(9)10;/h1-4,9H,5-8,12H2;1H.
What are the key properties of 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride?
1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride has a molecular weight of 213.71 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydro-2-benzoxepin-5-ylmethanamine;hydrochloride is sourced from PubChem (CID 165145940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).