2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline

C13H22N2OS — CID 113389035

IUPAC2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCOc1cccc(N(C)CCSC)c1[C@H](C)N
InChIInChI=1S/C13H22N2OS/c1-10(14)13-11(15(2)8-9-17-4)6-5-7-12(13)16-3/h5-7,10H,8-9,14H2,1-4H3/t10-/m0/s1
InChIKeyWNRVGIYTVSJZKT-JTQLQIEISA-N
MW254.40 g/mol
LogP2.51
Rot. Bonds6

About 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline

2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 113389035) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline
PubChem CID113389035
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCOc1cccc(N(C)CCSC)c1[C@H](C)N
InChIInChI=1S/C13H22N2OS/c1-10(14)13-11(15(2)8-9-17-4)6-5-7-12(13)16-3/h5-7,10H,8-9,14H2,1-4H3/t10-/m0/s1
InChIKeyWNRVGIYTVSJZKT-JTQLQIEISA-N
XLogP2.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]propan-1-ol
CID 114230283
5-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]pentan-1-ol
CID 107200460
2-[(1R)-1-aminoethyl]-3-methoxy-N-methyl-N-pentan-2-ylaniline
CID 113388975
2-[(1S)-1-aminoethyl]-3-methoxy-N,N-bis(prop-2-enyl)aniline
CID 113388926
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]propan-1-ol
CID 104552391
2-[2-(1-aminoethyl)-N-ethyl-3-methoxyanilino]ethanol
CID 113388978
3-[2-(1-aminoethyl)-3-methoxy-N-methylanilino]butanenitrile
CID 113389009
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-(2-methoxyethyl)anilino]ethanol
CID 104861658
2-(1-aminoethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112660506
2-N-methyl-2-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656826
2-[2-[(1R)-1-aminoethyl]-3-methoxy-N-methylanilino]cyclohexan-1-ol
CID 102632563
(1S)-1-(2-methoxy-6-phenylsulfanylphenyl)ethanamine
CID 113389113

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline (CID 113389035) is 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline is COc1cccc(N(C)CCSC)c1[C@H](C)N.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is WNRVGIYTVSJZKT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2OS/c1-10(14)13-11(15(2)8-9-17-4)6-5-7-12(13)16-3/h5-7,10H,8-9,14H2,1-4H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline?
2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 254.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-3-methoxy-N-methyl-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 113389035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).