N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine

C18H27NO2 — CID 11219980

IUPACN-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine
SMILESc1ccc(CNCCCC2CCCCC23OCCO3)cc1
InChIInChI=1S/C18H27NO2/c1-2-7-16(8-3-1)15-19-12-6-10-17-9-4-5-11-18(17)20-13-14-21-18/h1-3,7-8,17,19H,4-6,9-15H2
InChIKeyLFNAQWIJGHZLSI-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.49
Rot. Bonds6

About N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine

N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine (PubChem CID 11219980) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine
PubChem CID11219980
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine
SMILESc1ccc(CNCCCC2CCCCC23OCCO3)cc1
InChIInChI=1S/C18H27NO2/c1-2-7-16(8-3-1)15-19-12-6-10-17-9-4-5-11-18(17)20-13-14-21-18/h1-3,7-8,17,19H,4-6,9-15H2
InChIKeyLFNAQWIJGHZLSI-UHFFFAOYSA-N
XLogP3.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.49
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-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine (CID 11219980) is N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine is c1ccc(CNCCCC2CCCCC23OCCO3)cc1.
What is the InChIKey of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine?
The InChIKey is LFNAQWIJGHZLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-7-16(8-3-1)15-19-12-6-10-17-9-4-5-11-18(17)20-13-14-21-18/h1-3,7-8,17,19H,4-6,9-15H2.
What are the key properties of N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine?
N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(1,4-dioxaspiro[4.5]decan-6-yl)propan-1-amine is sourced from PubChem (CID 11219980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).