2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine

C13H21NS — CID 44399680

IUPAC1-[4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
SMILESCC(C)CSC1=CC=C(C=C1)CC(C)N
InChIInChI=1S/C13H21NS/c1-10(2)9-15-13-6-4-12(5-7-13)8-11(3)14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyCMGJSVMGFVYVHF-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine

2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine (PubChem CID 44399680) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-[4-(2-methylpropylsulfanyl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine
PubChem CID44399680
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-[4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
SMILESCC(C)CSC1=CC=C(C=C1)CC(C)N
InChIInChI=1S/C13H21NS/c1-10(2)9-15-13-6-4-12(5-7-13)8-11(3)14/h4-7,10-11H,8-9,14H2,1-3H3
InChIKeyCMGJSVMGFVYVHF-UHFFFAOYSA-N
XLogP3.50
TPSA51.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity162

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Methylthioamphetamine
CID 151900
2-N-Ethylamino-1-(4-methylthiophenyl)propane
CID 21978439
N,N-dimethyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882974
4-(Methylthio)benzylamine
CID 2760080
(S)-2-amino-1-(4-butylthiophenyl)-propane
CID 23661626
2-Amino-1-(4-ethylthiophenyl)propane
CID 44399737
(S)-2-amino-1-(4-methylthiophenyl)-propane
CID 44424446
(S)-2-amino-1-(4-ethylthiophenyl)-propane
CID 44424447
(S)-2-amino-1-(4-propylthiophenyl)-propane
CID 44424448
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Propargylamino-1-(4-methylthiophenyl)propane
CID 44613068
2-N-Hydroxyamino-1-(4-methylthiophenyl)propane
CID 44613192

Frequently Asked Questions

What is the IUPAC name of 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine?
The IUPAC name of 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine (CID 44399680) is 1-[4-(2-methylpropylsulfanyl)phenyl]propan-2-amine.
What is the SMILES notation for 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine?
The canonical SMILES for 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine is CC(C)CSC1=CC=C(C=C1)CC(C)N.
What is the InChIKey of 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine?
The InChIKey is CMGJSVMGFVYVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10(2)9-15-13-6-4-12(5-7-13)8-11(3)14/h4-7,10-11H,8-9,14H2,1-3H3.
What are the key properties of 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine?
2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine has a molecular weight of 223.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Isobutylsulfanyl-phenyl)-1-methyl-ethylamine is sourced from PubChem (CID 44399680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).