N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine

C16H27NO2S — CID 115725943

IUPACN-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCCC(NCC(C)(C)SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-7-13(17-11-16(2,3)20-6)12-8-9-14(18-4)15(10-12)19-5/h8-10,13,17H,7,11H2,1-6H3
InChIKeyDKNGZXKIYMZASM-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.89
Rot. Bonds8

About N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine

N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine (PubChem CID 115725943) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
PubChem CID115725943
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC NameN-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine
SMILESCCC(NCC(C)(C)SC)c1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO2S/c1-7-13(17-11-16(2,3)20-6)12-8-9-14(18-4)15(10-12)19-5/h8-10,13,17H,7,11H2,1-6H3
InChIKeyDKNGZXKIYMZASM-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
1-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 103778096
1-(3,4-dimethoxyphenyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 57046449
1-(3,4-dimethoxyphenyl)-N-(2-methoxypropyl)propan-1-amine
CID 102696299
1-(3,4-dimethoxyphenyl)-N-(2-methoxyethyl)propan-1-amine
CID 43200660
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
1-(3,4-dimethoxyphenyl)-N-[(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 103902141
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634495
4-[1-(3,4-dimethoxyphenyl)propylamino]butan-2-ol
CID 64912152
3-[1-(3,4-dimethoxyphenyl)propylamino]propanenitrile
CID 43207726
1-(3,4-dimethoxyphenyl)-N-(pyridin-4-ylmethyl)propan-1-amine
CID 43204862
N-[1-(3,4-dimethoxyphenyl)propyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636259

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine (CID 115725943) is N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine is CCC(NCC(C)(C)SC)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine?
The InChIKey is DKNGZXKIYMZASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-7-13(17-11-16(2,3)20-6)12-8-9-14(18-4)15(10-12)19-5/h8-10,13,17H,7,11H2,1-6H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine?
N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)propyl]-2-methyl-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115725943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).