4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine

C16H26N2O2S — CID 115985607

IUPAC4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
SMILESCSCCN(C)C(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O2S/c1-16(11-17,18(2)8-9-21-3)7-6-13-4-5-14-15(10-13)20-12-19-14/h4-5,10H,6-9,11-12,17H2,1-3H3
InChIKeyNAFVVODSXWYTLZ-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.36
Rot. Bonds8

About 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine

4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine (PubChem CID 115985607) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
PubChem CID115985607
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
SMILESCSCCN(C)C(C)(CN)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H26N2O2S/c1-16(11-17,18(2)8-9-21-3)7-6-13-4-5-14-15(10-13)20-12-19-14/h4-5,10H,6-9,11-12,17H2,1-3H3
InChIKeyNAFVVODSXWYTLZ-UHFFFAOYSA-N
XLogP2.36
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
CID 66096422
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethylbutane-1,3-diamine
CID 115134817
4-(1,3-benzodioxol-5-yl)-2-N-cyclopentyl-2-methylbutane-1,2-diamine
CID 65383734
4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
CID 116641320
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-methylazetidin-3-amine
CID 117040773

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine (CID 115985607) is 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine is CSCCN(C)C(C)(CN)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine?
The InChIKey is NAFVVODSXWYTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(11-17,18(2)8-9-21-3)7-6-13-4-5-14-15(10-13)20-12-19-14/h4-5,10H,6-9,11-12,17H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine?
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine has a molecular weight of 310.46 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine is sourced from PubChem (CID 115985607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).