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

C15H23NS — CID 107131699

IUPAC1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCC2CCSC2)c1
InChIInChI=1S/C15H23NS/c1-11-4-5-12(2)15(8-11)13(3)16-9-14-6-7-17-10-14/h4-5,8,13-14,16H,6-7,9-10H2,1-3H3
InChIKeyRLNVLBCPAXPSQW-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.71
Rot. Bonds4

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

1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine (PubChem CID 107131699) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
PubChem CID107131699
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
SMILESCc1ccc(C)c(C(C)NCC2CCSC2)c1
InChIInChI=1S/C15H23NS/c1-11-4-5-12(2)15(8-11)13(3)16-9-14-6-7-17-10-14/h4-5,8,13-14,16H,6-7,9-10H2,1-3H3
InChIKeyRLNVLBCPAXPSQW-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-2-[1-(thiolan-3-ylmethylamino)ethyl]phenol
CID 107295152
1-(2,5-dimethylphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 62385424
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
4-methyl-2-[1-(thian-4-ylmethylamino)ethyl]phenol
CID 104582454
1-(2,5-dimethylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600271
2-cyclopropyl-N-[1-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 115641493
(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132284
2,4-dimethyl-N-(thiolan-3-ylmethyl)aniline
CID 107131111
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
(1S)-1-(3-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132275
1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine
CID 107131856

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine (CID 107131699) is 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine is Cc1ccc(C)c(C(C)NCC2CCSC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
The InChIKey is RLNVLBCPAXPSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-11-4-5-12(2)15(8-11)13(3)16-9-14-6-7-17-10-14/h4-5,8,13-14,16H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine?
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine has a molecular weight of 249.42 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 107131699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).