N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine

C13H28N2OS — CID 114238378

IUPACN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
SMILESCSCCCN(C)CCNC(C)C1CCCO1
InChIInChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3
InChIKeyPLGQFZJJXVPFPT-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.83
Rot. Bonds9

About N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine

N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine (PubChem CID 114238378) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
PubChem CID114238378
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC NameN'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
SMILESCSCCCN(C)CCNC(C)C1CCCO1
InChIInChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3
InChIKeyPLGQFZJJXVPFPT-UHFFFAOYSA-N
XLogP1.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(oxolan-2-yl)-N-(2-pentylsulfanylethyl)ethanamine
CID 107757086
N',N'-bis(2-methoxyethyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
CID 62561783
4-methoxy-N-[1-(oxolan-2-yl)ethyl]butan-1-amine
CID 104531009
N'-ethyl-N'-(1-methoxypropan-2-yl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
CID 62554677
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 115479076
5-[1-(oxolan-2-yl)ethylamino]pentanoic acid
CID 103238581
N-(2-tert-butylsulfonylethyl)-1-(oxolan-2-yl)ethanamine
CID 113423521
N-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]-1-(oxolan-2-yl)ethanamine
CID 79183686
N-[2-(cyclopropylmethoxy)ethyl]-1-(oxolan-2-yl)ethanamine
CID 62599763
N'-(3-methoxyphenyl)-N'-methyl-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine
CID 62555855
N-[2-(2,5-dimethylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62584856
N-[2-(4-tert-butylphenyl)sulfanylethyl]-1-(oxolan-2-yl)ethanamine
CID 62579125

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine (CID 114238378) is N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine is CSCCCN(C)CCNC(C)C1CCCO1.
What is the InChIKey of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
The InChIKey is PLGQFZJJXVPFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-12(13-6-4-10-16-13)14-7-9-15(2)8-5-11-17-3/h12-14H,4-11H2,1-3H3.
What are the key properties of N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine?
N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine has a molecular weight of 260.45 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(3-methylsulfanylpropyl)-N-[1-(oxolan-2-yl)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 114238378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).