N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine

C13H19NO2S — CID 79897969

IUPACN-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
SMILESc1csc(CNC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C13H19NO2S/c1-2-12(17-7-1)9-14-11-3-5-16-13(8-11)4-6-15-10-13/h1-2,7,11,14H,3-6,8-10H2
InChIKeyKKOHTBQQUBZCOC-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.18
Rot. Bonds3

About N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine

N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine (PubChem CID 79897969) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
PubChem CID79897969
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC NameN-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
SMILESc1csc(CNC2CCOC3(CCOC3)C2)c1
InChIInChI=1S/C13H19NO2S/c1-2-12(17-7-1)9-14-11-3-5-16-13(8-11)4-6-15-10-13/h1-2,7,11,14H,3-6,8-10H2
InChIKeyKKOHTBQQUBZCOC-UHFFFAOYSA-N
XLogP2.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
N-[(2-fluorophenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 71683332
N-[(4-ethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 103894107
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-thiophen-2-ylethanol
CID 79921737
(5S,9R)-N-[(2,4,6-trimethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 97255391
N-[(3-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 79894908
1-(2,6-dioxaspiro[4.5]decan-9-yl)-N-methyl-4-thiophen-2-ylbutan-1-amine
CID 105170350
N-[(3-ethyl-2-pyridinyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 82737815
(5S,9S)-N-[(3-ethoxy-2-methoxyphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 97255380
N-[2-(5-chlorothiophen-2-yl)ethyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 106046098
N-(2-methylpropyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79898440
4-fluoro-N-(thiophen-2-ylmethyl)cyclohexan-1-amine
CID 130678026

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine (CID 79897969) is N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine is c1csc(CNC2CCOC3(CCOC3)C2)c1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
The InChIKey is KKOHTBQQUBZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-2-12(17-7-1)9-14-11-3-5-16-13(8-11)4-6-15-10-13/h1-2,7,11,14H,3-6,8-10H2.
What are the key properties of N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine?
N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine has a molecular weight of 253.37 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine is sourced from PubChem (CID 79897969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).