3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal

C13H26N2O2 — CID 172596961

IUPAC3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal
SMILESCCONC(C)CCC(C(C)C=O)C1CNC1
InChIInChI=1S/C13H26N2O2/c1-4-17-15-11(3)5-6-13(10(2)9-16)12-7-14-8-12/h9-15H,4-8H2,1-3H3
InChIKeyLUHBHSDDSSMVFW-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.37
Rot. Bonds9

About 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal

3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal (PubChem CID 172596961) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal.

Molecular Properties

Compound Name3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal
PubChem CID172596961
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal
SMILESCCONC(C)CCC(C(C)C=O)C1CNC1
InChIInChI=1S/C13H26N2O2/c1-4-17-15-11(3)5-6-13(10(2)9-16)12-7-14-8-12/h9-15H,4-8H2,1-3H3
InChIKeyLUHBHSDDSSMVFW-UHFFFAOYSA-N
XLogP1.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal?
The IUPAC name of 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal (CID 172596961) is 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal.
What is the SMILES notation for 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal?
The canonical SMILES for 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal is CCONC(C)CCC(C(C)C=O)C1CNC1.
What is the InChIKey of 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal?
The InChIKey is LUHBHSDDSSMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-4-17-15-11(3)5-6-13(10(2)9-16)12-7-14-8-12/h9-15H,4-8H2,1-3H3.
What are the key properties of 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal?
3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal has a molecular weight of 242.36 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-6-(ethoxyamino)-2-methylheptanal is sourced from PubChem (CID 172596961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).