2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine

C12H26N2OS — CID 103089093

IUPAC2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCCSC
InChIInChI=1S/C12H26N2OS/c1-11(2)10-15-7-6-14-12(9-13)5-4-8-16-3/h12,14H,1,4-10,13H2,2-3H3
InChIKeyLLMHWDJVGQMYEG-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.64
Rot. Bonds11

About 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine

2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine (PubChem CID 103089093) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine
PubChem CID103089093
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine
SMILESC=C(C)COCCNC(CN)CCCSC
InChIInChI=1S/C12H26N2OS/c1-11(2)10-15-7-6-14-12(9-13)5-4-8-16-3/h12,14H,1,4-10,13H2,2-3H3
InChIKeyLLMHWDJVGQMYEG-UHFFFAOYSA-N
XLogP1.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylprop-2-enoxy)ethyl]thian-3-amine
CID 86787573
(3R)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-3-amine
CID 97877542
(3S)-N-[2-(2-methylprop-2-enoxy)ethyl]thian-3-amine
CID 97877543
2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 102672561
N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088472
3-ethylsulfanyl-N-[2-(2-methylprop-2-enoxy)ethyl]propan-1-amine
CID 104081545
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132888
3-(aminomethyl)-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 108424368
3-(aminomethyl)-2-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thian-3-amine
CID 113589210
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(1-methylsulfanylcyclobutyl)ethane-1,2-diamine
CID 114269890
5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
CID 114465702
N-[2-(2-methylprop-2-enoxy)ethyl]-3-methylsulfanylpropan-1-amine
CID 114465759

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine?
The IUPAC name of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine (CID 103089093) is 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine?
The canonical SMILES for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine is C=C(C)COCCNC(CN)CCCSC.
What is the InChIKey of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine?
The InChIKey is LLMHWDJVGQMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-11(2)10-15-7-6-14-12(9-13)5-4-8-16-3/h12,14H,1,4-10,13H2,2-3H3.
What are the key properties of 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine?
2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine has a molecular weight of 246.42 g/mol, XLogP of 1.64, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(2-methylprop-2-enoxy)ethyl]-5-methylsulfanylpentane-1,2-diamine is sourced from PubChem (CID 103089093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).