N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C16H25NO2S — CID 79903616

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(CNC2CCOC3(CCOCC3)C2)sc1C
InChIInChI=1S/C16H25NO2S/c1-12-9-15(20-13(12)2)11-17-14-3-6-19-16(10-14)4-7-18-8-5-16/h9,14,17H,3-8,10-11H2,1-2H3
InChIKeyQSJPBNXLLXUUFY-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.18
Rot. Bonds3

About N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 79903616) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID79903616
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1cc(CNC2CCOC3(CCOCC3)C2)sc1C
InChIInChI=1S/C16H25NO2S/c1-12-9-15(20-13(12)2)11-17-14-3-6-19-16(10-14)4-7-18-8-5-16/h9,14,17H,3-8,10-11H2,1-2H3
InChIKeyQSJPBNXLLXUUFY-UHFFFAOYSA-N
XLogP3.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9R)-N-[(2,4,6-trimethylphenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 97255391
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96572091
N-[(4,5-dimethylthiophen-2-yl)methyl]thian-4-amine
CID 65246378
[3-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]phenyl]methanol
CID 107230719
N-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70707369
(4R)-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578160
N-(thiophen-2-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79897969
(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96581992
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
[(4,5-dimethylthiophen-2-yl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methyl]hydrazine
CID 105323230
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 79903616) is N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1cc(CNC2CCOC3(CCOCC3)C2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is QSJPBNXLLXUUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-12-9-15(20-13(12)2)11-17-14-3-6-19-16(10-14)4-7-18-8-5-16/h9,14,17H,3-8,10-11H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 295.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 79903616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).