N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline

C15H26N2S — CID 112662242

IUPACN,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCSCCN(C)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C15H26N2S/c1-12(2)16-11-14-6-7-15(10-13(14)3)17(4)8-9-18-5/h6-7,10,12,16H,8-9,11H2,1-5H3
InChIKeyJNMVWVSKJIERSG-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.29
Rot. Bonds7

About N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline

N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline (PubChem CID 112662242) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline.

Molecular Properties

Compound NameN,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
PubChem CID112662242
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline
SMILESCSCCN(C)c1ccc(CNC(C)C)c(C)c1
InChIInChI=1S/C15H26N2S/c1-12(2)16-11-14-6-7-15(10-13(14)3)17(4)8-9-18-5/h6-7,10,12,16H,8-9,11H2,1-5H3
InChIKeyJNMVWVSKJIERSG-UHFFFAOYSA-N
XLogP3.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline?
The IUPAC name of N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline (CID 112662242) is N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline.
What is the SMILES notation for N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline?
The canonical SMILES for N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline is CSCCN(C)c1ccc(CNC(C)C)c(C)c1.
What is the InChIKey of N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline?
The InChIKey is JNMVWVSKJIERSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-12(2)16-11-14-6-7-15(10-13(14)3)17(4)8-9-18-5/h6-7,10,12,16H,8-9,11H2,1-5H3.
What are the key properties of N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline?
N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline has a molecular weight of 266.45 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(2-methylsulfanylethyl)-4-[(propan-2-ylamino)methyl]aniline is sourced from PubChem (CID 112662242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).