2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline

C14H24N2OS — CID 114236527

IUPAC2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline
SMILESCSCCCN(C)CCCOc1ccccc1N
InChIInChI=1S/C14H24N2OS/c1-16(10-6-12-18-2)9-5-11-17-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9-12,15H2,1-2H3
InChIKeyVKRHUASLCWHMGZ-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.72
Rot. Bonds9

About 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline

2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline (PubChem CID 114236527) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline.

Molecular Properties

Compound Name2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline
PubChem CID114236527
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC Name2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline
SMILESCSCCCN(C)CCCOc1ccccc1N
InChIInChI=1S/C14H24N2OS/c1-16(10-6-12-18-2)9-5-11-17-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9-12,15H2,1-2H3
InChIKeyVKRHUASLCWHMGZ-UHFFFAOYSA-N
XLogP2.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-[methyl(pentyl)amino]propoxy]aniline
CID 43294418
2-[3-[methyl(3-methylbutyl)amino]propoxy]aniline
CID 61425855
2-[3-[methoxy(methyl)amino]propoxy]aniline
CID 43627567
2-[3-[(2-fluorophenyl)methyl-methylamino]propoxy]aniline
CID 43574984
2-[3-[methyl(pyridin-2-ylmethyl)amino]propoxy]aniline
CID 43564653
2-(methylsulfanylmethoxy)aniline
CID 71337574
3-[7-(2-aminophenoxy)heptoxy]-2-methylaniline
CID 146356261
N,N-bis(2-methylsulfanylethyl)-2-(3-methylsulfanylpropoxy)aniline
CID 101491479
4-[[3-(2-aminophenoxy)propyl-methylamino]methyl]oxan-4-ol
CID 114948386
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]aniline
CID 60892311
2-[3-(2-aminophenoxy)propyl-methylamino]-N-cyclopropylacetamide
CID 43574806
1-fluoro-2-(3-methylsulfanylpropoxy)benzene
CID 115647517

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline?
The IUPAC name of 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline (CID 114236527) is 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline.
What is the SMILES notation for 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline?
The canonical SMILES for 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline is CSCCCN(C)CCCOc1ccccc1N.
What is the InChIKey of 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline?
The InChIKey is VKRHUASLCWHMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-16(10-6-12-18-2)9-5-11-17-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9-12,15H2,1-2H3.
What are the key properties of 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline?
2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline has a molecular weight of 268.43 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(3-methylsulfanylpropyl)amino]propoxy]aniline is sourced from PubChem (CID 114236527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).