2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal

C13H27NOS — CID 112664539

IUPAC2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal
SMILESCCC(CSC)N(C)CC(C=O)(CC)CC
InChIInChI=1S/C13H27NOS/c1-6-12(9-16-5)14(4)10-13(7-2,8-3)11-15/h11-12H,6-10H2,1-5H3
InChIKeyWZHBUGGVBDUPRW-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds9

About 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal

2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal (PubChem CID 112664539) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal.

Molecular Properties

Compound Name2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal
PubChem CID112664539
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal
SMILESCCC(CSC)N(C)CC(C=O)(CC)CC
InChIInChI=1S/C13H27NOS/c1-6-12(9-16-5)14(4)10-13(7-2,8-3)11-15/h11-12H,6-10H2,1-5H3
InChIKeyWZHBUGGVBDUPRW-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butan-1-ol
CID 112665129
3-bromo-N,2,2-trimethyl-N-(1-methylsulfanylbutan-2-yl)propan-1-amine
CID 112663720
N,N',2,2-tetramethyl-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 112664882
2-[[butan-2-yl(ethyl)amino]methyl]-2-ethylbutanal
CID 62276772
1-N-methyl-1-N-(1-methylsulfanylbutan-2-yl)-2-phenylpropane-1,2-diamine
CID 112660985
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 103067950
2-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-2-ethylbutanal
CID 62275835
3-[methyl(1-methylsulfanylbutan-2-yl)amino]propane-1-sulfonamide
CID 112551530
2-amino-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112661509
2-[[bis(3-methylbutyl)amino]methyl]-2-ethylbutanal
CID 107871114
N-tert-butyl-N'-methyl-2-methylidene-N'-(1-methylsulfanylbutan-2-yl)propane-1,3-diamine
CID 103071191
N'-methyl-N'-(1-methylsulfanylbutan-2-yl)heptane-1,7-diamine
CID 112660940

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal?
The IUPAC name of 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal (CID 112664539) is 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal.
What is the SMILES notation for 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal?
The canonical SMILES for 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal is CCC(CSC)N(C)CC(C=O)(CC)CC.
What is the InChIKey of 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal?
The InChIKey is WZHBUGGVBDUPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-6-12(9-16-5)14(4)10-13(7-2,8-3)11-15/h11-12H,6-10H2,1-5H3.
What are the key properties of 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal?
2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal has a molecular weight of 245.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]butanal is sourced from PubChem (CID 112664539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).