N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine

C13H22N4O — CID 79911693

IUPACN-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESCNC(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H22N4O/c1-14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-3-6-13/h9-11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyRVDVOWJZEZGPST-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.80
Rot. Bonds3

About N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine

N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 79911693) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID79911693
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESCNC(c1ncn[nH]1)C1CCOC2(CCCC2)C1
InChIInChI=1S/C13H22N4O/c1-14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-3-6-13/h9-11,14H,2-8H2,1H3,(H,15,16,17)
InChIKeyRVDVOWJZEZGPST-UHFFFAOYSA-N
XLogP1.80
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine (CID 79911693) is N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine is CNC(c1ncn[nH]1)C1CCOC2(CCCC2)C1.
What is the InChIKey of N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is RVDVOWJZEZGPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-14-11(12-15-9-16-17-12)10-4-7-18-13(8-10)5-2-3-6-13/h9-11,14H,2-8H2,1H3,(H,15,16,17).
What are the key properties of N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine?
N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 250.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(6-oxaspiro[4.5]decan-9-yl)-1-(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 79911693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).