N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H25NO2 — CID 81481929

IUPACN-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCC(C)(C)c1ccc2c(c1)C(NOC)CCCO2
InChIInChI=1S/C16H25NO2/c1-5-16(2,3)12-8-9-15-13(11-12)14(17-18-4)7-6-10-19-15/h8-9,11,14,17H,5-7,10H2,1-4H3
InChIKeyQEZUWYPETLFHQC-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.74
Rot. Bonds4

About N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 81481929) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID81481929
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC NameN-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCC(C)(C)c1ccc2c(c1)C(NOC)CCCO2
InChIInChI=1S/C16H25NO2/c1-5-16(2,3)12-8-9-15-13(11-12)14(17-18-4)7-6-10-19-15/h8-9,11,14,17H,5-7,10H2,1-4H3
InChIKeyQEZUWYPETLFHQC-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.74
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-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 81481929) is N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCC(C)(C)c1ccc2c(c1)C(NOC)CCCO2.
What is the InChIKey of N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is QEZUWYPETLFHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-16(2,3)12-8-9-15-13(11-12)14(17-18-4)7-6-10-19-15/h8-9,11,14,17H,5-7,10H2,1-4H3.
What are the key properties of N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 263.38 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-7-(2-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 81481929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).