N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine

C13H28N2S — CID 39101802

IUPACN-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine
SMILESC=CCN(CCCCCC)CCSCCN
InChIInChI=1S/C13H28N2S/c1-3-5-6-7-10-15(9-4-2)11-13-16-12-8-14/h4H,2-3,5-14H2,1H3
InChIKeyVLPJGSSUTBLZPB-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.75
Rot. Bonds12

About N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine

N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine (PubChem CID 39101802) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine
PubChem CID39101802
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine
SMILESC=CCN(CCCCCC)CCSCCN
InChIInChI=1S/C13H28N2S/c1-3-5-6-7-10-15(9-4-2)11-13-16-12-8-14/h4H,2-3,5-14H2,1H3
InChIKeyVLPJGSSUTBLZPB-UHFFFAOYSA-N
XLogP2.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine?
The IUPAC name of N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine (CID 39101802) is N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine.
What is the SMILES notation for N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine?
The canonical SMILES for N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine is C=CCN(CCCCCC)CCSCCN.
What is the InChIKey of N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine?
The InChIKey is VLPJGSSUTBLZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-3-5-6-7-10-15(9-4-2)11-13-16-12-8-14/h4H,2-3,5-14H2,1H3.
What are the key properties of N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine?
N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine has a molecular weight of 244.45 g/mol, XLogP of 2.75, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylsulfanyl)ethyl]-N-prop-2-enylhexan-1-amine is sourced from PubChem (CID 39101802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).