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

C15H23NO2 — CID 81479748

IUPAC9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCC(C)c1cccc2c1OCCCC2NOC
InChIInChI=1S/C15H23NO2/c1-4-11(2)12-7-5-8-13-14(16-17-3)9-6-10-18-15(12)13/h5,7-8,11,14,16H,4,6,9-10H2,1-3H3
InChIKeyWQZZMGIODSJOGU-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.56
Rot. Bonds4

About 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 81479748) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID81479748
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCC(C)c1cccc2c1OCCCC2NOC
InChIInChI=1S/C15H23NO2/c1-4-11(2)12-7-5-8-13-14(16-17-3)9-6-10-18-15(12)13/h5,7-8,11,14,16H,4,6,9-10H2,1-3H3
InChIKeyWQZZMGIODSJOGU-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.56
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 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 81479748) is 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCC(C)c1cccc2c1OCCCC2NOC.
What is the InChIKey of 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is WQZZMGIODSJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-4-11(2)12-7-5-8-13-14(16-17-3)9-6-10-18-15(12)13/h5,7-8,11,14,16H,4,6,9-10H2,1-3H3.
What are the key properties of 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 249.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butan-2-yl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 81479748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).