N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine

C20H39NO — CID 19040162

IUPACN-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine
SMILESCCCCCCNCC1COC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H39NO/c1-5-6-7-8-13-21-15-17-14-20(22-16-17)11-9-18(10-12-20)19(2,3)4/h17-18,21H,5-16H2,1-4H3
InChIKeyWTDXZQZKIKWBDZ-UHFFFAOYSA-N
MW309.54 g/mol
LogP5.17
Rot. Bonds7

About N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine

N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine (PubChem CID 19040162) has the molecular formula C20H39NO and a molecular weight of 309.54 g/mol. Its IUPAC name is N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine
PubChem CID19040162
Molecular FormulaC20H39NO
Molecular Weight309.54 g/mol
Exact Mass309.30
IUPAC NameN-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine
SMILESCCCCCCNCC1COC2(CCC(C(C)(C)C)CC2)C1
InChIInChI=1S/C20H39NO/c1-5-6-7-8-13-21-15-17-14-20(22-16-17)11-9-18(10-12-20)19(2,3)4/h17-18,21H,5-16H2,1-4H3
InChIKeyWTDXZQZKIKWBDZ-UHFFFAOYSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.54
LogP ≤ 55.17
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-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine?
The IUPAC name of N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine (CID 19040162) is N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine?
The canonical SMILES for N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine is CCCCCCNCC1COC2(CCC(C(C)(C)C)CC2)C1.
What is the InChIKey of N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine?
The InChIKey is WTDXZQZKIKWBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39NO/c1-5-6-7-8-13-21-15-17-14-20(22-16-17)11-9-18(10-12-20)19(2,3)4/h17-18,21H,5-16H2,1-4H3.
What are the key properties of N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine?
N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine has a molecular weight of 309.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-tert-butyl-1-oxaspiro[4.5]decan-3-yl)methyl]hexan-1-amine is sourced from PubChem (CID 19040162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).