N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine

C13H21NS — CID 44613576

IUPACN-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine
SMILESCCNC(CC)Cc1ccc(SC)cc1
InChIInChI=1S/C13H21NS/c1-4-12(14-5-2)10-11-6-8-13(15-3)9-7-11/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyDVPCSQHSLVMBEG-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.34
Rot. Bonds6

About N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine

N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine (PubChem CID 44613576) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine
PubChem CID44613576
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine
SMILESCCNC(CC)Cc1ccc(SC)cc1
InChIInChI=1S/C13H21NS/c1-4-12(14-5-2)10-11-6-8-13(15-3)9-7-11/h6-9,12,14H,4-5,10H2,1-3H3
InChIKeyDVPCSQHSLVMBEG-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine 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-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The IUPAC name of N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine (CID 44613576) is N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The canonical SMILES for N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine is CCNC(CC)Cc1ccc(SC)cc1.
What is the InChIKey of N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine?
The InChIKey is DVPCSQHSLVMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-12(14-5-2)10-11-6-8-13(15-3)9-7-11/h6-9,12,14H,4-5,10H2,1-3H3.
What are the key properties of N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine?
N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine has a molecular weight of 223.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylsulfanylphenyl)butan-2-amine is sourced from PubChem (CID 44613576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).