N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine

C15H26N2S — CID 114055442

IUPACN-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1SCCN(C)C
InChIInChI=1S/C15H26N2S/c1-5-8-16-12-14-11-13(2)6-7-15(14)18-10-9-17(3)4/h6-7,11,16H,5,8-10,12H2,1-4H3
InChIKeyNJRJAAGQEOOHBF-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.15
Rot. Bonds8

About N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine

N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine (PubChem CID 114055442) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine
PubChem CID114055442
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(C)ccc1SCCN(C)C
InChIInChI=1S/C15H26N2S/c1-5-8-16-12-14-11-13(2)6-7-15(14)18-10-9-17(3)4/h6-7,11,16H,5,8-10,12H2,1-4H3
InChIKeyNJRJAAGQEOOHBF-UHFFFAOYSA-N
XLogP3.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine
CID 114055385
N-[(2-ethylsulfanyl-5-methylphenyl)methyl]ethanamine
CID 82553373
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
2-[2-(ethylaminomethyl)-4-methylphenyl]sulfanyl-N,N-dimethylacetamide
CID 114234766
3-[4-fluoro-2-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66128560
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
N-[[2-[2-(diethylamino)ethoxy]-5-methylphenyl]methyl]propan-1-amine
CID 63323050
2-[[3-(dimethylamino)propylamino]methyl]-4-methylphenol
CID 21057500
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine (CID 114055442) is N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine is CCCNCc1cc(C)ccc1SCCN(C)C.
What is the InChIKey of N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine?
The InChIKey is NJRJAAGQEOOHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-8-16-12-14-11-13(2)6-7-15(14)18-10-9-17(3)4/h6-7,11,16H,5,8-10,12H2,1-4H3.
What are the key properties of N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine?
N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine has a molecular weight of 266.45 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-(dimethylamino)ethylsulfanyl]-5-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 114055442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).