N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine

C20H39NO — CID 69345649

IUPACN-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine
SMILESCCCCNC1COC2(CCC(C(C)(C)CCCC)CC2)C1
InChIInChI=1S/C20H39NO/c1-5-7-11-19(3,4)17-9-12-20(13-10-17)15-18(16-22-20)21-14-8-6-2/h17-18,21H,5-16H2,1-4H3
InChIKeyMZQGTXUHQLGEEB-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.31
Rot. Bonds8

About N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine

N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine (PubChem CID 69345649) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine.

Molecular Properties

Compound NameN-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine
PubChem CID69345649
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC NameN-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine
SMILESCCCCNC1COC2(CCC(C(C)(C)CCCC)CC2)C1
InChIInChI=1S/C20H39NO/c1-5-7-11-19(3,4)17-9-12-20(13-10-17)15-18(16-22-20)21-14-8-6-2/h17-18,21H,5-16H2,1-4H3
InChIKeyMZQGTXUHQLGEEB-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine?
The IUPAC name of N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine (CID 69345649) is N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine.
What is the SMILES notation for N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine?
The canonical SMILES for N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine is CCCCNC1COC2(CCC(C(C)(C)CCCC)CC2)C1.
What is the InChIKey of N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine?
The InChIKey is MZQGTXUHQLGEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-5-7-11-19(3,4)17-9-12-20(13-10-17)15-18(16-22-20)21-14-8-6-2/h17-18,21H,5-16H2,1-4H3.
What are the key properties of N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine?
N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine has a molecular weight of 309.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-8-(2-methylhexan-2-yl)-1-oxaspiro[4.5]decan-3-amine is sourced from PubChem (CID 69345649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).