N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline

C15H26N2S — CID 114237191

IUPACN-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline
SMILESCCC(NC)c1ccc(N(C)CCCSC)cc1
InChIInChI=1S/C15H26N2S/c1-5-15(16-2)13-7-9-14(10-8-13)17(3)11-6-12-18-4/h7-10,15-16H,5-6,11-12H2,1-4H3
InChIKeyJYYMXJJUHXZSHC-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.55
Rot. Bonds8

About N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline

N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline (PubChem CID 114237191) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound NameN-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline
PubChem CID114237191
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC NameN-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline
SMILESCCC(NC)c1ccc(N(C)CCCSC)cc1
InChIInChI=1S/C15H26N2S/c1-5-15(16-2)13-7-9-14(10-8-13)17(3)11-6-12-18-4/h7-10,15-16H,5-6,11-12H2,1-4H3
InChIKeyJYYMXJJUHXZSHC-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.55
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline (CID 114237191) is N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline is CCC(NC)c1ccc(N(C)CCCSC)cc1.
What is the InChIKey of N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is JYYMXJJUHXZSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-5-15(16-2)13-7-9-14(10-8-13)17(3)11-6-12-18-4/h7-10,15-16H,5-6,11-12H2,1-4H3.
What are the key properties of N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline?
N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 266.45 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-(methylamino)propyl]-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 114237191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).