N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine

C15H23NS — CID 80622016

IUPACN-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine
SMILESCNC(c1cc(C)c(C)cc1C)C1CCCS1
InChIInChI=1S/C15H23NS/c1-10-8-12(3)13(9-11(10)2)15(16-4)14-6-5-7-17-14/h8-9,14-16H,5-7H2,1-4H3
InChIKeyZVVSXSQMOLQIGT-UHFFFAOYSA-N
MW249.42 g/mol
LogP3.77
Rot. Bonds3

About N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine

N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine (PubChem CID 80622016) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine
PubChem CID80622016
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine
SMILESCNC(c1cc(C)c(C)cc1C)C1CCCS1
InChIInChI=1S/C15H23NS/c1-10-8-12(3)13(9-11(10)2)15(16-4)14-6-5-7-17-14/h8-9,14-16H,5-7H2,1-4H3
InChIKeyZVVSXSQMOLQIGT-UHFFFAOYSA-N
XLogP3.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine?
The IUPAC name of N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine (CID 80622016) is N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine.
What is the SMILES notation for N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine?
The canonical SMILES for N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine is CNC(c1cc(C)c(C)cc1C)C1CCCS1.
What is the InChIKey of N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine?
The InChIKey is ZVVSXSQMOLQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-10-8-12(3)13(9-11(10)2)15(16-4)14-6-5-7-17-14/h8-9,14-16H,5-7H2,1-4H3.
What are the key properties of N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine?
N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine has a molecular weight of 249.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(thiolan-2-yl)-1-(2,4,5-trimethylphenyl)methanamine is sourced from PubChem (CID 80622016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).