1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine

C12H20N2S — CID 116933128

IUPAC1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
SMILESCCSc1ccc(C(N)C(C)CN)cc1
InChIInChI=1S/C12H20N2S/c1-3-15-11-6-4-10(5-7-11)12(14)9(2)8-13/h4-7,9,12H,3,8,13-14H2,1-2H3
InChIKeyWJZJROFPUDIGBF-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.39
Rot. Bonds5

About 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine

1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine (PubChem CID 116933128) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine.

Molecular Properties

Compound Name1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
PubChem CID116933128
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
SMILESCCSc1ccc(C(N)C(C)CN)cc1
InChIInChI=1S/C12H20N2S/c1-3-15-11-6-4-10(5-7-11)12(14)9(2)8-13/h4-7,9,12H,3,8,13-14H2,1-2H3
InChIKeyWJZJROFPUDIGBF-UHFFFAOYSA-N
XLogP2.39
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
1-(4-ethylphenyl)-2-methylpropane-1,3-diamine
CID 116933036
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
CID 116942412
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
(1R)-2-methyl-1-(4-methylsulfanylphenyl)butan-1-amine;hydrochloride
CID 171212740
1-(4-ethylsulfanylphenyl)-N',N'-dimethylmethanediamine
CID 116909120
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
2-ethyl-1-(4-ethylsulfanylphenyl)-N'-methylpropane-1,3-diamine
CID 116946508
2-methyl-1-(4-methylsulfonylphenyl)propane-1,3-diamine
CID 116933127
(1S)-1-(4-ethylsulfanylphenyl)prop-2-en-1-amine
CID 171235699

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine?
The IUPAC name of 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine (CID 116933128) is 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine.
What is the SMILES notation for 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine?
The canonical SMILES for 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine is CCSc1ccc(C(N)C(C)CN)cc1.
What is the InChIKey of 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine?
The InChIKey is WJZJROFPUDIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-15-11-6-4-10(5-7-11)12(14)9(2)8-13/h4-7,9,12H,3,8,13-14H2,1-2H3.
What are the key properties of 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine?
1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine has a molecular weight of 224.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine is sourced from PubChem (CID 116933128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).