1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine

C15H23NS — CID 107131856

IUPAC1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine
SMILESCc1ccccc1CC(C)NCC1CCSC1
InChIInChI=1S/C15H23NS/c1-12-5-3-4-6-15(12)9-13(2)16-10-14-7-8-17-11-14/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyVNFACKFWHADLBS-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.27
Rot. Bonds5

About 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine

1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine (PubChem CID 107131856) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine
PubChem CID107131856
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine
SMILESCc1ccccc1CC(C)NCC1CCSC1
InChIInChI=1S/C15H23NS/c1-12-5-3-4-6-15(12)9-13(2)16-10-14-7-8-17-11-14/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyVNFACKFWHADLBS-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(thiolan-3-ylmethylamino)propyl]phenol
CID 107166188
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(2-methylphenyl)propan-2-amine
CID 71916218
N-ethyl-2-(2-methylphenyl)-1-(thiolan-3-yl)ethanamine
CID 105091772
(1R)-1-(4-fluorophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132261
(1S)-1-(2-bromophenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107132284
1-(3-methylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107295474
1-(2,5-dimethylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107131699
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
2-(2-methylphenyl)-1-(thiolan-3-yl)ethanol
CID 105078128
2-ethyl-6-methyl-N-(thiolan-3-ylmethyl)aniline
CID 107131832
(2S)-1-methylsulfanyl-N-[[(3S)-thiolan-3-yl]methyl]propan-2-amine
CID 124674576
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-1-(2-methylphenyl)propan-2-amine
CID 97103634

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine?
The IUPAC name of 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine (CID 107131856) is 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine is Cc1ccccc1CC(C)NCC1CCSC1.
What is the InChIKey of 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine?
The InChIKey is VNFACKFWHADLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-12-5-3-4-6-15(12)9-13(2)16-10-14-7-8-17-11-14/h3-6,13-14,16H,7-11H2,1-2H3.
What are the key properties of 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine?
1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine has a molecular weight of 249.42 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-N-(thiolan-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 107131856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).