N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine

C16H23NO2 — CID 11470989

IUPACN-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine
SMILESc1ccc(CNCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C16H23NO2/c1-2-5-14(6-3-1)13-17-10-8-15-7-4-9-16(15)18-11-12-19-16/h1-3,5-6,15,17H,4,7-13H2
InChIKeyIDQNBNYFMSVHAW-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.71
Rot. Bonds5

About N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine

N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine (PubChem CID 11470989) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine
PubChem CID11470989
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC NameN-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine
SMILESc1ccc(CNCCC2CCCC23OCCO3)cc1
InChIInChI=1S/C16H23NO2/c1-2-5-14(6-3-1)13-17-10-8-15-7-4-9-16(15)18-11-12-19-16/h1-3,5-6,15,17H,4,7-13H2
InChIKeyIDQNBNYFMSVHAW-UHFFFAOYSA-N
XLogP2.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine?
The IUPAC name of N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine (CID 11470989) is N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine is c1ccc(CNCCC2CCCC23OCCO3)cc1.
What is the InChIKey of N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine?
The InChIKey is IDQNBNYFMSVHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-5-14(6-3-1)13-17-10-8-15-7-4-9-16(15)18-11-12-19-16/h1-3,5-6,15,17H,4,7-13H2.
What are the key properties of N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine?
N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine has a molecular weight of 261.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,4-dioxaspiro[4.4]nonan-9-yl)ethanamine is sourced from PubChem (CID 11470989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).