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

C15H23NO2 — CID 113322712

IUPAC7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCc1ccc2c(c1)C(NOC)CCCO2
InChIInChI=1S/C15H23NO2/c1-3-4-6-12-8-9-15-13(11-12)14(16-17-2)7-5-10-18-15/h8-9,11,14,16H,3-7,10H2,1-2H3
InChIKeySNFBOXRMLRJDDD-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.39
Rot. Bonds5

About 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 113322712) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID113322712
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCCc1ccc2c(c1)C(NOC)CCCO2
InChIInChI=1S/C15H23NO2/c1-3-4-6-12-8-9-15-13(11-12)14(16-17-2)7-5-10-18-15/h8-9,11,14,16H,3-7,10H2,1-2H3
InChIKeySNFBOXRMLRJDDD-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322711
5-butyl-N-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 115492937
N,7-dipropyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62549764
N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81481929
N-methoxy-6-propoxy-3,4-dihydro-2H-chromen-4-amine
CID 81481795
N-methoxy-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 81482054
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
8-bromo-7-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234816
7-benzyl-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273339
7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273514
N-cyclopropyl-6-(2-methoxyethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43512662
N-ethyl-7-propoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512312

Frequently Asked Questions

What is the IUPAC name of 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 113322712) is 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCCc1ccc2c(c1)C(NOC)CCCO2.
What is the InChIKey of 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is SNFBOXRMLRJDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-3-4-6-12-8-9-15-13(11-12)14(16-17-2)7-5-10-18-15/h8-9,11,14,16H,3-7,10H2,1-2H3.
What are the key properties of 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 249.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 113322712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).