N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine

C13H30N2S — CID 112660940

IUPACN'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
SMILESCCC(CSC)N(C)CCCCCCCN
InChIInChI=1S/C13H30N2S/c1-4-13(12-16-3)15(2)11-9-7-5-6-8-10-14/h13H,4-12,14H2,1-3H3
InChIKeyZHBHNXHAKQJEIG-UHFFFAOYSA-N
MW246.46 g/mol
LogP2.97
Rot. Bonds11

About N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine

N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine (PubChem CID 112660940) has the molecular formula C13H30N2S and a molecular weight of 246.46 g/mol. Its IUPAC name is N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
PubChem CID112660940
Molecular FormulaC13H30N2S
Molecular Weight246.46 g/mol
Exact Mass246.21
IUPAC NameN'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
SMILESCCC(CSC)N(C)CCCCCCCN
InChIInChI=1S/C13H30N2S/c1-4-13(12-16-3)15(2)11-9-7-5-6-8-10-14/h13H,4-12,14H2,1-3H3
InChIKeyZHBHNXHAKQJEIG-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.46
LogP ≤ 52.97
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-[methyl(1-methylsulfanylbutan-2-yl)amino]propane-1-sulfonamide
CID 112551530
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)pentane-1,5-diamine
CID 112665724
4-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]propyl]aniline
CID 112660972
N'-methyl-N-(2-methylpropyl)-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 112665719
N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)butane-1,4-diamine
CID 112660954
5-[1-aminobutan-2-yl(methyl)amino]pentan-1-ol
CID 107198475
N'-methyl-N'-pentan-2-ylhexane-1,6-diamine
CID 43572239
N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 16748474
N'-methyl-N'-(3-methylbutan-2-yl)hexane-1,6-diamine
CID 43570225
5-chloro-N-methyl-N-pentan-3-ylpentan-1-amine
CID 61287130
3-N-ethyl-1-N,4,4-trimethyl-1-N-(1-methylsulfanylbutan-2-yl)pentane-1,3-diamine
CID 112664841
N'-methyl-N'-(2-methylsulfanylethyl)heptane-1,7-diamine
CID 112660737

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine?
The IUPAC name of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine (CID 112660940) is N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine.
What is the SMILES notation for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine?
The canonical SMILES for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine is CCC(CSC)N(C)CCCCCCCN.
What is the InChIKey of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine?
The InChIKey is ZHBHNXHAKQJEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2S/c1-4-13(12-16-3)15(2)11-9-7-5-6-8-10-14/h13H,4-12,14H2,1-3H3.
What are the key properties of N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine?
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine has a molecular weight of 246.46 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine is sourced from PubChem (CID 112660940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).