2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine

C13H21NOS — CID 117035408

IUPAC2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine
SMILESCCC(CN)Sc1cc(C)c(OC)cc1C
InChIInChI=1S/C13H21NOS/c1-5-11(8-14)16-13-7-9(2)12(15-4)6-10(13)3/h6-7,11H,5,8,14H2,1-4H3
InChIKeyCMOPMONGCJCCTP-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.14
Rot. Bonds5

About 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine

2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine (PubChem CID 117035408) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine.

Molecular Properties

Compound Name2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine
PubChem CID117035408
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine
SMILESCCC(CN)Sc1cc(C)c(OC)cc1C
InChIInChI=1S/C13H21NOS/c1-5-11(8-14)16-13-7-9(2)12(15-4)6-10(13)3/h6-7,11H,5,8,14H2,1-4H3
InChIKeyCMOPMONGCJCCTP-UHFFFAOYSA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077546
1-methoxy-4-methoxysulfanyl-2,5-dimethylbenzene
CID 117035950
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
[3-(4-methoxy-2,5-dimethylphenyl)pyrazin-2-yl]methanamine
CID 82478065
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine;ethane
CID 176553687
1-(2,5-dimethoxy-4-methylphenyl)-2-methylpropane-1,3-diamine
CID 116933112
1-(2,5-dimethoxy-4-methylphenyl)propan-1-ol
CID 10703654
2-(aminomethyl)-4-(4-methoxy-2,5-dimethylphenyl)hexan-1-ol
CID 83927780
1-(4-methoxy-2,5-dimethylphenyl)-2,2-dimethylbutan-1-amine
CID 105032908
2-[2-(4-methoxy-2,5-dimethylphenyl)propyl]propane-1,3-diamine
CID 83927774

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine?
The IUPAC name of 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine (CID 117035408) is 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine.
What is the SMILES notation for 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine?
The canonical SMILES for 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine is CCC(CN)Sc1cc(C)c(OC)cc1C.
What is the InChIKey of 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine?
The InChIKey is CMOPMONGCJCCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-5-11(8-14)16-13-7-9(2)12(15-4)6-10(13)3/h6-7,11H,5,8,14H2,1-4H3.
What are the key properties of 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine?
2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,5-dimethylphenyl)sulfanylbutan-1-amine is sourced from PubChem (CID 117035408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).