2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one

C16H29NO3 — CID 116597911

IUPAC2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
SMILESCC(C)CC(CN)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H29NO3/c1-12(2)9-14(11-17)15(18)13-3-6-20-16(10-13)4-7-19-8-5-16/h12-14H,3-11,17H2,1-2H3
InChIKeyAUBLUQHEGDFNGT-UHFFFAOYSA-N
MW283.41 g/mol
LogP2.15
Rot. Bonds5

About 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one

2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one (PubChem CID 116597911) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
PubChem CID116597911
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
SMILESCC(C)CC(CN)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H29NO3/c1-12(2)9-14(11-17)15(18)13-3-6-20-16(10-13)4-7-19-8-5-16/h12-14H,3-11,17H2,1-2H3
InChIKeyAUBLUQHEGDFNGT-UHFFFAOYSA-N
XLogP2.15
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116597880
3-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116564393
3-amino-2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116564442
2-(aminomethyl)-3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 116573884
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxypentan-1-one
CID 103453831
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639
2-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)-3-methylbutan-1-one
CID 116548972
4-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116594794
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
2-amino-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116551697
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one
CID 116610863
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one (CID 116597911) is 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one is CC(C)CC(CN)C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one?
The InChIKey is AUBLUQHEGDFNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)9-14(11-17)15(18)13-3-6-20-16(10-13)4-7-19-8-5-16/h12-14H,3-11,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one?
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one has a molecular weight of 283.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one is sourced from PubChem (CID 116597911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).