1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine

C15H25N3O2 — CID 97337095

IUPAC1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1cc(CNC[C@H]2COC3(CCCCC3)O2)cn1
InChIInChI=1S/C15H25N3O2/c1-2-18-11-13(9-17-18)8-16-10-14-12-19-15(20-14)6-4-3-5-7-15/h9,11,14,16H,2-8,10,12H2,1H3/t14-/m0/s1
InChIKeyONXZWWQZBRZNCM-AWEZNQCLSA-N
MW279.38 g/mol
LogP2.07
Rot. Bonds5

About 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine

1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine (PubChem CID 97337095) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
PubChem CID97337095
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
SMILESCCn1cc(CNC[C@H]2COC3(CCCCC3)O2)cn1
InChIInChI=1S/C15H25N3O2/c1-2-18-11-13(9-17-18)8-16-10-14-12-19-15(20-14)6-4-3-5-7-15/h9,11,14,16H,2-8,10,12H2,1H3/t14-/m0/s1
InChIKeyONXZWWQZBRZNCM-AWEZNQCLSA-N
XLogP2.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine (CID 97337095) is 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine is CCn1cc(CNC[C@H]2COC3(CCCCC3)O2)cn1.
What is the InChIKey of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is ONXZWWQZBRZNCM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-18-11-13(9-17-18)8-16-10-14-12-19-15(20-14)6-4-3-5-7-15/h9,11,14,16H,2-8,10,12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine?
1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 279.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-N-[(1-ethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 97337095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).