1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine

C15H23NS — CID 81343587

IUPAC1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCc1cc(C)cc(C(C)NCC2CCCS2)c1
InChIInChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)13(3)16-10-15-5-4-6-17-15/h7-9,13,15-16H,4-6,10H2,1-3H3
InChIKeyIUFVKKGPVZGNCT-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.85
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine

1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine (PubChem CID 81343587) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
PubChem CID81343587
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
SMILESCc1cc(C)cc(C(C)NCC2CCCS2)c1
InChIInChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)13(3)16-10-15-5-4-6-17-15/h7-9,13,15-16H,4-6,10H2,1-3H3
InChIKeyIUFVKKGPVZGNCT-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80584060
1-(3-fluoro-4-methylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600563
1-(2,5-dimethylthiophen-3-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583978
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
N-(thiolan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 80584198
1-(3-chloro-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80594883
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(1-ethylpyrazol-4-yl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80583918
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
1-(4-nitrophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80596058

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine (CID 81343587) is 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine is Cc1cc(C)cc(C(C)NCC2CCCS2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
The InChIKey is IUFVKKGPVZGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11-7-12(2)9-14(8-11)13(3)16-10-15-5-4-6-17-15/h7-9,13,15-16H,4-6,10H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine?
1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-N-(thiolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 81343587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).