1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine

C13H30N2S — CID 112665752

IUPAC1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
SMILESCCNCC(C(C)C)N(C)C(CC)CSC
InChIInChI=1S/C13H30N2S/c1-7-12(10-16-6)15(5)13(11(3)4)9-14-8-2/h11-14H,7-10H2,1-6H3
InChIKeyPPDKLJONAWQWPY-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.69
Rot. Bonds9

About 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine

1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine (PubChem CID 112665752) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
PubChem CID112665752
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine
SMILESCCNCC(C(C)C)N(C)C(CC)CSC
InChIInChI=1S/C13H30N2S/c1-7-12(10-16-6)15(5)13(11(3)4)9-14-8-2/h11-14H,7-10H2,1-6H3
InChIKeyPPDKLJONAWQWPY-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-bis[1-(methylsulfanylmethyl)propyl]ethane-1,2-diamine
CID 16727461
1-ethylsulfanyl-3-methyl-N-propan-2-ylbutan-2-amine
CID 21576654
(2R)-N-butyl-2-(methylsulfanylmethyl)butan-1-amine
CID 134995244
1-N,1-N,3-trimethyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]butane-1,2-diamine
CID 116615464
iso Amyl 3-methylthiopropylamine
CID 20343067
4-methyl-N-(3-methylsulfanylpropyl)pentan-2-amine
CID 21355442
1-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 22084665
N',N'-dimethyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 28607856
3-Pyrrolidinamine, 4-[(methylthio)methyl]-
CID 45078941
(2S)-1-Methyl-2-[2-(methylsulfanyl)ethyl]piperazine
CID 45099614
1-Methyl-2-[2-(methylsulfanyl)ethyl]piperazine
CID 53427168
4-(ethylsulfanylmethyl)-N,N-dimethylpyrrolidin-3-amine
CID 53776738

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine?
The IUPAC name of 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine (CID 112665752) is 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine.
What is the SMILES notation for 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine?
The canonical SMILES for 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine is CCNCC(C(C)C)N(C)C(CC)CSC.
What is the InChIKey of 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine?
The InChIKey is PPDKLJONAWQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-7-12(10-16-6)15(5)13(11(3)4)9-14-8-2/h11-14H,7-10H2,1-6H3.
What are the key properties of 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine?
1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-N,3-dimethyl-2-N-(1-methylsulfanylbutan-2-yl)butane-1,2-diamine is sourced from PubChem (CID 112665752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).