4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine

C15H23NO2S — CID 115721747

IUPAC4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
SMILESCSCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO2S/c1-11(16-12(2)9-19-3)4-5-13-6-7-14-15(8-13)18-10-17-14/h6-8,11-12,16H,4-5,9-10H2,1-3H3
InChIKeyJPZXNVZZZFCSKK-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.08
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine

4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine (PubChem CID 115721747) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
PubChem CID115721747
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine
SMILESCSCC(C)NC(C)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO2S/c1-11(16-12(2)9-19-3)4-5-13-6-7-14-15(8-13)18-10-17-14/h6-8,11-12,16H,4-5,9-10H2,1-3H3
InChIKeyJPZXNVZZZFCSKK-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
N'-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119164692
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-3-methylcyclopentan-1-amine
CID 115714684
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine (CID 115721747) is 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine is CSCC(C)NC(C)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine?
The InChIKey is JPZXNVZZZFCSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(16-12(2)9-19-3)4-5-13-6-7-14-15(8-13)18-10-17-14/h6-8,11-12,16H,4-5,9-10H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(1-methylsulfanylpropan-2-yl)butan-2-amine is sourced from PubChem (CID 115721747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).