4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine

C12H20N2OS — CID 112657045

IUPAC4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
SMILESCOc1ccc(N(C)C(C)CSC)c(N)c1
InChIInChI=1S/C12H20N2OS/c1-9(8-16-4)14(2)12-6-5-10(15-3)7-11(12)13/h5-7,9H,8,13H2,1-4H3
InChIKeyWMMGRRTXPHDXBR-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.47
Rot. Bonds5

About 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine

4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine (PubChem CID 112657045) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
PubChem CID112657045
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
SMILESCOc1ccc(N(C)C(C)CSC)c(N)c1
InChIInChI=1S/C12H20N2OS/c1-9(8-16-4)14(2)12-6-5-10(15-3)7-11(12)13/h5-7,9H,8,13H2,1-4H3
InChIKeyWMMGRRTXPHDXBR-UHFFFAOYSA-N
XLogP2.47
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 112659544
4-chloro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657083
4-fluoro-2-N-methyl-2-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine
CID 112657072
1-[3-bromo-4-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]ethanol
CID 112661787
4-N-methyl-4-N-(1-methylsulfanylpropan-2-yl)-2-propoxybenzene-1,4-diamine
CID 112657152
2-[(1R)-1-aminoethyl]-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 103955080
3-N-(2,5-dimethoxyphenyl)-3-N-methylbutane-1,3-diamine
CID 112510147
N-(2-amino-5-methoxyphenyl)-N,2-dimethylbutanamide
CID 141243287
4-amino-N,N-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzamide
CID 112657121
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112666798
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112660633
2-[(dimethylamino)methyl]-5-methoxyaniline
CID 53407611

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine (CID 112657045) is 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine is COc1ccc(N(C)C(C)CSC)c(N)c1.
What is the InChIKey of 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
The InChIKey is WMMGRRTXPHDXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-9(8-16-4)14(2)12-6-5-10(15-3)7-11(12)13/h5-7,9H,8,13H2,1-4H3.
What are the key properties of 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine?
4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine has a molecular weight of 240.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-methyl-1-N-(1-methylsulfanylpropan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 112657045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).