2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine

C13H21NO2S — CID 117035475

IUPAC2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCOc1ccc(SC(CN)C(C)C)cc1OC
InChIInChI=1S/C13H21NO2S/c1-9(2)13(8-14)17-10-5-6-11(15-3)12(7-10)16-4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyNPPGCYFGLSLASN-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.78
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine

2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine (PubChem CID 117035475) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
PubChem CID117035475
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine
SMILESCOc1ccc(SC(CN)C(C)C)cc1OC
InChIInChI=1S/C13H21NO2S/c1-9(2)13(8-14)17-10-5-6-11(15-3)12(7-10)16-4/h5-7,9,13H,8,14H2,1-4H3
InChIKeyNPPGCYFGLSLASN-UHFFFAOYSA-N
XLogP2.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methanamine;hydrochloride
CID 3080305
2-(4-methoxy-3-methylphenyl)sulfanyl-N,3-dimethylbutan-1-amine
CID 117035507
(2R)-2-(3,4-dimethoxyphenyl)sulfanyl-N,N-dimethylpropanamide
CID 28635203
amino (2S,3R)-3-(3,4-dimethoxyphenyl)sulfanyl-2-methyl-7-phenylheptanoate
CID 70078170
2-amino-3-(3,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 117034715
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-(4-methoxy-3-methylphenyl)sulfanyl-3-methylbutanenitrile
CID 117035623
[1-(3,4-dimethoxyphenyl)sulfanylcyclobutyl]methanamine
CID 117034954
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-[2-(dimethylamino)ethyl]propanamide
CID 94013189
2-(3,4-dimethoxyphenyl)sulfanyl-N-prop-2-enylpropanamide
CID 43885751
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)sulfanylcyclopropan-1-amine
CID 117035855

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine (CID 117035475) is 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine is COc1ccc(SC(CN)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine?
The InChIKey is NPPGCYFGLSLASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)13(8-14)17-10-5-6-11(15-3)12(7-10)16-4/h5-7,9,13H,8,14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine?
2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine has a molecular weight of 255.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)sulfanyl-3-methylbutan-1-amine is sourced from PubChem (CID 117035475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).