3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine

C13H30N2S — CID 112665972

IUPAC3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine
SMILESCSCC(C)N(C)C(C)CCNCC(C)C
InChIInChI=1S/C13H30N2S/c1-11(2)9-14-8-7-12(3)15(5)13(4)10-16-6/h11-14H,7-10H2,1-6H3
InChIKeyOHTFKDVEKJNGEJ-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.69
Rot. Bonds9

About 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine

3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine (PubChem CID 112665972) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine
PubChem CID112665972
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC Name3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine
SMILESCSCC(C)N(C)C(C)CCNCC(C)C
InChIInChI=1S/C13H30N2S/c1-11(2)9-14-8-7-12(3)15(5)13(4)10-16-6/h11-14H,7-10H2,1-6H3
InChIKeyOHTFKDVEKJNGEJ-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

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-(3-methylbutan-2-yl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 62433937
4-N-butan-2-yl-4-N-methyl-1-N-(2-methylpropyl)pentane-1,4-diamine
CID 62419355
1-N,2-N-dimethyl-2-N-(1-methylsulfanylpropan-2-yl)propane-1,2-diamine
CID 112665854
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 112665719
3-N,3-N-dibutyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 55195808
1-N-(2-methylpropyl)-3-N-propan-2-yl-3-N-propylbutane-1,3-diamine
CID 62421816
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)pentane-1,5-diamine
CID 112665724
2-methyl-N-propylpropan-1-amine
CID 520943
3-N,3-N-dibenzyl-1-N-(2-methylpropyl)butane-1,3-diamine
CID 130158972
3-N-ethyl-3-N-(2-ethylbutyl)-1-N-(2-methylpropyl)butane-1,3-diamine
CID 63492427
N',N'-dimethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 16772870
N,N'-bis[2-(2-methylpropylamino)ethyl]ethane-1,2-diamine
CID 54452976

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine (CID 112665972) is 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine is CSCC(C)N(C)C(C)CCNCC(C)C.
What is the InChIKey of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine?
The InChIKey is OHTFKDVEKJNGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-11(2)9-14-8-7-12(3)15(5)13(4)10-16-6/h11-14H,7-10H2,1-6H3.
What are the key properties of 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine?
3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-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 3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine is sourced from PubChem (CID 112665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).