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

C15H27NO3 — CID 116610863

IUPAC2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-3-14(2,11-16)13(17)12-4-7-19-15(10-12)5-8-18-9-6-15/h12H,3-11,16H2,1-2H3
InChIKeyBQZSIJUVKWIULP-UHFFFAOYSA-N
MW269.38 g/mol
LogP1.91
Rot. Bonds4

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

2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one (PubChem CID 116610863) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one
PubChem CID116610863
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one
SMILESCCC(C)(CN)C(=O)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C15H27NO3/c1-3-14(2,11-16)13(17)12-4-7-19-15(10-12)5-8-18-9-6-15/h12H,3-11,16H2,1-2H3
InChIKeyBQZSIJUVKWIULP-UHFFFAOYSA-N
XLogP1.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-2-methyl-1-(oxan-4-yl)butan-1-one
CID 116610851
3-amino-2,2-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116599992
2-hydroxy-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 103446684
2-amino-2-cyclopropyl-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116558477
2-amino-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116560117
2-methoxy-2-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 116746779
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutanoic acid
CID 79901467
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-hydroxypentan-1-one
CID 103453831
2-ethoxy-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116746985
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
CID 116597911
2-amino-2-methyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116557096
2-(1,9-dioxaspiro[5.5]undecan-4-yl)butan-2-amine
CID 79912977

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one (CID 116610863) is 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one is CCC(C)(CN)C(=O)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one?
The InChIKey is BQZSIJUVKWIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-14(2,11-16)13(17)12-4-7-19-15(10-12)5-8-18-9-6-15/h12H,3-11,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one?
2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-methylbutan-1-one has a molecular weight of 269.38 g/mol, XLogP of 1.91, 4 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)-2-methylbutan-1-one is sourced from PubChem (CID 116610863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).