N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine

C13H21NS — CID 63805331

IUPACN-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCNCc1ccc(SCC(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-10(2)9-15-13-6-5-12(8-14-4)7-11(13)3/h5-7,10,14H,8-9H2,1-4H3
InChIKeyAFDDBHRXILEOIW-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.46
Rot. Bonds5

About N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine

N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine (PubChem CID 63805331) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
PubChem CID63805331
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine
SMILESCNCc1ccc(SCC(C)C)c(C)c1
InChIInChI=1S/C13H21NS/c1-10(2)9-15-13-6-5-12(8-14-4)7-11(13)3/h5-7,10,14H,8-9H2,1-4H3
InChIKeyAFDDBHRXILEOIW-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine (CID 63805331) is N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine is CNCc1ccc(SCC(C)C)c(C)c1.
What is the InChIKey of N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine?
The InChIKey is AFDDBHRXILEOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)9-15-13-6-5-12(8-14-4)7-11(13)3/h5-7,10,14H,8-9H2,1-4H3.
What are the key properties of N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine?
N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine has a molecular weight of 223.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-methyl-4-(2-methylpropylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 63805331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).