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

C11H15NO2 — CID 71756271

IUPACN-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2ccccc21
InChIInChI=1S/C11H15NO2/c1-13-12-10-6-4-8-14-11-7-3-2-5-9(10)11/h2-3,5,7,10,12H,4,6,8H2,1H3
InChIKeyXKGRWFMQDBHYOC-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.05
Rot. Bonds2

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

N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 71756271) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID71756271
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC NameN-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCONC1CCCOc2ccccc21
InChIInChI=1S/C11H15NO2/c1-13-12-10-6-4-8-14-11-7-3-2-5-9(10)11/h2-3,5,7,10,12H,4,6,8H2,1H3
InChIKeyXKGRWFMQDBHYOC-UHFFFAOYSA-N
XLogP2.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 71756271) is N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CONC1CCCOc2ccccc21.
What is the InChIKey of N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is XKGRWFMQDBHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-13-12-10-6-4-8-14-11-7-3-2-5-9(10)11/h2-3,5,7,10,12H,4,6,8H2,1H3.
What are the key properties of N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 193.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 71756271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).