N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine

C16H31NO2 — CID 14990451

IUPACN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine
SMILESCCCNCC1COC2(CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyYYICKHZBDGQJBW-UHFFFAOYSA-N
MW269.43 g/mol
LogP3.33
Rot. Bonds4

About N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine

N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine (PubChem CID 14990451) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine
PubChem CID14990451
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC NameN-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine
SMILESCCCNCC1COC2(CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3
InChIKeyYYICKHZBDGQJBW-UHFFFAOYSA-N
XLogP3.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.33
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-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine (CID 14990451) is N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine is CCCNCC1COC2(CCC(C(C)(C)C)CC2)O1.
What is the InChIKey of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine?
The InChIKey is YYICKHZBDGQJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-5-10-17-11-14-12-18-16(19-14)8-6-13(7-9-16)15(2,3)4/h13-14,17H,5-12H2,1-4H3.
What are the key properties of N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine?
N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine has a molecular weight of 269.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 14990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).