(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine

C18H33NO — CID 79908798

IUPAC(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/C1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H33NO/c1-17(2,3)19-13-8-5-9-16-10-14-20-18(15-16)11-6-4-7-12-18/h5,9,16,19H,4,6-8,10-15H2,1-3H3/b9-5+
InChIKeyYKDWIXMMCRDYBR-WEVVVXLNSA-N
MW279.47 g/mol
LogP4.45
Rot. Bonds4

About (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine

(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine (PubChem CID 79908798) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
PubChem CID79908798
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine
SMILESCC(C)(C)NCC/C=C/C1CCOC2(CCCCC2)C1
InChIInChI=1S/C18H33NO/c1-17(2,3)19-13-8-5-9-16-10-14-20-18(15-16)11-6-4-7-12-18/h5,9,16,19H,4,6-8,10-15H2,1-3H3/b9-5+
InChIKeyYKDWIXMMCRDYBR-WEVVVXLNSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The IUPAC name of (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine (CID 79908798) is (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The canonical SMILES for (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine is CC(C)(C)NCC/C=C/C1CCOC2(CCCCC2)C1.
What is the InChIKey of (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
The InChIKey is YKDWIXMMCRDYBR-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H33NO/c1-17(2,3)19-13-8-5-9-16-10-14-20-18(15-16)11-6-4-7-12-18/h5,9,16,19H,4,6-8,10-15H2,1-3H3/b9-5+.
What are the key properties of (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine?
(E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine has a molecular weight of 279.47 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-(1-oxaspiro[5.5]undecan-4-yl)but-3-en-1-amine is sourced from PubChem (CID 79908798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).