N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine

C13H29NS — CID 163268457

IUPACN,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine
SMILESCCCCC(CCC)CSCCN(C)C
InChIInChI=1S/C13H29NS/c1-5-7-9-13(8-6-2)12-15-11-10-14(3)4/h13H,5-12H2,1-4H3
InChIKeyXDWQFIWMIRSAPQ-UHFFFAOYSA-N
MW231.45 g/mol
LogP3.89
Rot. Bonds10

About N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine

N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine (PubChem CID 163268457) has the molecular formula C13H29NS and a molecular weight of 231.45 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine
PubChem CID163268457
Molecular FormulaC13H29NS
Molecular Weight231.45 g/mol
Exact Mass231.20
IUPAC NameN,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine
SMILESCCCCC(CCC)CSCCN(C)C
InChIInChI=1S/C13H29NS/c1-5-7-9-13(8-6-2)12-15-11-10-14(3)4/h13H,5-12H2,1-4H3
InChIKeyXDWQFIWMIRSAPQ-UHFFFAOYSA-N
XLogP3.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine (CID 163268457) is N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine is CCCCC(CCC)CSCCN(C)C.
What is the InChIKey of N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine?
The InChIKey is XDWQFIWMIRSAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NS/c1-5-7-9-13(8-6-2)12-15-11-10-14(3)4/h13H,5-12H2,1-4H3.
What are the key properties of N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine?
N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine has a molecular weight of 231.45 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-propylhexylsulfanyl)ethanamine is sourced from PubChem (CID 163268457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).