4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline

C13H22N2S — CID 112666709

IUPAC4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(CCN)c(C)c1
InChIInChI=1S/C13H22N2S/c1-11-10-13(15(2)8-9-16-3)5-4-12(11)6-7-14/h4-5,10H,6-9,14H2,1-3H3
InChIKeyJREMEBLYIWMSQS-UHFFFAOYSA-N
MW238.40 g/mol
LogP2.30
Rot. Bonds6

About 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline

4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 112666709) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline
PubChem CID112666709
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline
SMILESCSCCN(C)c1ccc(CCN)c(C)c1
InChIInChI=1S/C13H22N2S/c1-11-10-13(15(2)8-9-16-3)5-4-12(11)6-7-14/h4-5,10H,6-9,14H2,1-3H3
InChIKeyJREMEBLYIWMSQS-UHFFFAOYSA-N
XLogP2.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline (CID 112666709) is 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline is CSCCN(C)c1ccc(CCN)c(C)c1.
What is the InChIKey of 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is JREMEBLYIWMSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-11-10-13(15(2)8-9-16-3)5-4-12(11)6-7-14/h4-5,10H,6-9,14H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline?
4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 238.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-N,3-dimethyl-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112666709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).