N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine

C12H17NO2S — CID 28650077

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2S/c1-16-6-2-5-13-8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,13H,2,5-6,8-9H2,1H3
InChIKeyMDBBOOIIQCUSFW-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.26
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine (PubChem CID 28650077) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
PubChem CID28650077
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCCNCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2S/c1-16-6-2-5-13-8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,13H,2,5-6,8-9H2,1H3
InChIKeyMDBBOOIIQCUSFW-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N'-(1,3-benzodioxol-5-ylmethyl)propane-1,3-diamine
CID 60890082
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923166
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]methanesulfonamide
CID 43144936
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 62906637
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine (CID 28650077) is N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine is CSCCCNCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine?
The InChIKey is MDBBOOIIQCUSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-16-6-2-5-13-8-10-3-4-11-12(7-10)15-9-14-11/h3-4,7,13H,2,5-6,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 28650077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).