N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine

C13H30N2S — CID 112665719

IUPACN'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
SMILESCCC(CSC)N(C)CCCNCC(C)C
InChIInChI=1S/C13H30N2S/c1-6-13(11-16-5)15(4)9-7-8-14-10-12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyKJZQRGXTAPRWQK-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.70
Rot. Bonds10

About N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine

N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine (PubChem CID 112665719) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
PubChem CID112665719
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC NameN'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
SMILESCCC(CSC)N(C)CCCNCC(C)C
InChIInChI=1S/C13H30N2S/c1-6-13(11-16-5)15(4)9-7-8-14-10-12(2)3/h12-14H,6-11H2,1-5H3
InChIKeyKJZQRGXTAPRWQK-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)pentane-1,5-diamine
CID 112665724
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
CID 112660940
N-methyl-N-[[5-[(2-methylpropylamino)methyl]oxolan-2-yl]methyl]-1-methylsulfanylbutan-2-amine
CID 115987811
N-methyl-N-[[1-[(2-methylpropylamino)methyl]cyclopentyl]methyl]-1-methylsulfanylbutan-2-amine
CID 115987455
4-N-butyl-4-N-methyl-1-N-(2-methylpropyl)pentane-1,4-diamine
CID 62425136
3-[methyl(1-methylsulfanylbutan-2-yl)amino]propane-1-sulfonamide
CID 112551530
N'-methyl-N,N'-bis(2-methylpropyl)propane-1,3-diamine
CID 62421290
3-N-methyl-1-N-(2-methylpropyl)-3-N-(1-methylsulfanylpropan-2-yl)butane-1,3-diamine
CID 112665972
N-ethyl-N'-methyl-N'-[methyl(1-methylsulfanylbutan-2-yl)sulfamoyl]propane-1,3-diamine
CID 112667380
N'-(2-methoxyethyl)-N-(2-methylpropyl)-N'-pentan-3-ylbutane-1,4-diamine
CID 55072208
3-methoxy-2-N-methyl-1-N-(2-methylpropyl)-2-N-pentylpropane-1,2-diamine
CID 103225627
N-(dicyclopropylmethyl)-N'-methyl-N'-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 112666118

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine (CID 112665719) is N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine is CCC(CSC)N(C)CCCNCC(C)C.
What is the InChIKey of N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine?
The InChIKey is KJZQRGXTAPRWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-6-13(11-16-5)15(4)9-7-8-14-10-12(2)3/h12-14H,6-11H2,1-5H3.
What are the key properties of N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine?
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine is sourced from PubChem (CID 112665719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).