N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine

C15H26N4O — CID 79912207

IUPACN-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H26N4O/c1-2-16-13(14-17-11-18-19-14)12-6-9-20-15(10-12)7-4-3-5-8-15/h11-13,16H,2-10H2,1H3,(H,17,18,19)
InChIKeyVJHDQSQFKBMPLF-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.58
Rot. Bonds4

About N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine

N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine (PubChem CID 79912207) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
PubChem CID79912207
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC NameN-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine
SMILESCCNC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C15H26N4O/c1-2-16-13(14-17-11-18-19-14)12-6-9-20-15(10-12)7-4-3-5-8-15/h11-13,16H,2-10H2,1H3,(H,17,18,19)
InChIKeyVJHDQSQFKBMPLF-UHFFFAOYSA-N
XLogP2.58
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The IUPAC name of N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine (CID 79912207) is N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The canonical SMILES for N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine is CCNC(c1ncn[nH]1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
The InChIKey is VJHDQSQFKBMPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-2-16-13(14-17-11-18-19-14)12-6-9-20-15(10-12)7-4-3-5-8-15/h11-13,16H,2-10H2,1H3,(H,17,18,19).
What are the key properties of N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine?
N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-oxaspiro[5.5]undecan-4-yl(1H-1,2,4-triazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 79912207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).