3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol

C17H21NO2S — CID 111629649

IUPAC3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
SMILESCOc1ccc2ccccc2c1CNCC1(O)CCSC1
InChIInChI=1S/C17H21NO2S/c1-20-16-7-6-13-4-2-3-5-14(13)15(16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3
InChIKeyVEQZKWMRMSAABQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.81
Rot. Bonds5

About 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol

3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol (PubChem CID 111629649) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
PubChem CID111629649
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol
SMILESCOc1ccc2ccccc2c1CNCC1(O)CCSC1
InChIInChI=1S/C17H21NO2S/c1-20-16-7-6-13-4-2-3-5-14(13)15(16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3
InChIKeyVEQZKWMRMSAABQ-UHFFFAOYSA-N
XLogP2.81
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol with MolForge

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Related Compounds

(3R)-3-[[(4-bromo-2-methoxyphenyl)methylamino]methyl]thiolan-3-ol
CID 97348734
1-cyclohexyl-N-[(2-methoxynaphthalen-1-yl)methyl]methanamine
CID 43215559
3-[(2-methoxynaphthalen-1-yl)methylamino]propanenitrile
CID 43215614
3-[[(3,4-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629682
1-[2-[(2-methoxynaphthalen-1-yl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17295794
3-[[(2,3-dimethylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629539
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
N-[(2-methoxynaphthalen-1-yl)methyl]-1-thiophen-3-ylmethanamine
CID 60733120
1-(2-methoxynaphthalen-1-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719701
3-[[(4-tert-butylphenyl)methylamino]methyl]thiolan-3-ol
CID 111629681
3,3,3-trifluoro-N-[(2-methoxynaphthalen-1-yl)methyl]propan-1-amine
CID 63226555
N-[(2-methoxynaphthalen-1-yl)methyl]-2-methylbutan-1-amine
CID 62693267

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol (CID 111629649) is 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol is COc1ccc2ccccc2c1CNCC1(O)CCSC1.
What is the InChIKey of 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol?
The InChIKey is VEQZKWMRMSAABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-20-16-7-6-13-4-2-3-5-14(13)15(16)10-18-11-17(19)8-9-21-12-17/h2-7,18-19H,8-12H2,1H3.
What are the key properties of 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol?
3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol has a molecular weight of 303.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-methoxynaphthalen-1-yl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 111629649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).