N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine

C17H25NOS — CID 102901176

IUPACN-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H25NOS/c1-18-12-14-5-4-6-16(11-14)20-13-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,15,18H,2-3,7-10,12-13H2,1H3
InChIKeyXYAKVZXGXCJUJU-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.99
Rot. Bonds5

About N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine

N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine (PubChem CID 102901176) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
PubChem CID102901176
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine
SMILESCNCc1cccc(SCC2CCC3(CCCC3)O2)c1
InChIInChI=1S/C17H25NOS/c1-18-12-14-5-4-6-16(11-14)20-13-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,15,18H,2-3,7-10,12-13H2,1H3
InChIKeyXYAKVZXGXCJUJU-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]ethanamine
CID 102901168
N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
N-[[3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 116524181
2-methyl-5-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)benzoic acid
CID 102896294
[3-[(1-oxaspiro[4.4]nonan-2-ylmethylamino)methyl]phenyl]methanol
CID 107230384
1-(3-cyclohexylsulfanylphenyl)-N-methylmethanamine
CID 66349185
N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349440
N-methyl-1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-2-yl]methanamine
CID 102899593
1-(3-but-2-enylsulfanylphenyl)-N-methylmethanamine
CID 77126312
N-methyl-1-(1-oxaspiro[4.4]nonan-2-yl)methanamine
CID 102896520
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-methyl-1-[3-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]phenyl]methanamine
CID 107914261

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine (CID 102901176) is N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine is CNCc1cccc(SCC2CCC3(CCCC3)O2)c1.
What is the InChIKey of N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine?
The InChIKey is XYAKVZXGXCJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-18-12-14-5-4-6-16(11-14)20-13-15-7-10-17(19-15)8-2-3-9-17/h4-6,11,15,18H,2-3,7-10,12-13H2,1H3.
What are the key properties of N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine?
N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine has a molecular weight of 291.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 102901176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).