N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine

C12H17NO2S — CID 115757681

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cccc2c1OCO2
InChIInChI=1S/C12H17NO2S/c1-9(16-2)6-13-7-10-4-3-5-11-12(10)15-8-14-11/h3-5,9,13H,6-8H2,1-2H3
InChIKeyVPTWSOYHSCXALZ-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.26
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine

N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine (PubChem CID 115757681) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
PubChem CID115757681
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCc1cccc2c1OCO2
InChIInChI=1S/C12H17NO2S/c1-9(16-2)6-13-7-10-4-3-5-11-12(10)15-8-14-11/h3-5,9,13H,6-8H2,1-2H3
InChIKeyVPTWSOYHSCXALZ-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60957592
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylaniline
CID 43683316
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
N'-(1,3-benzodioxol-4-ylmethyl)-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 43583717
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine (CID 115757681) is N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine is CSC(C)CNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine?
The InChIKey is VPTWSOYHSCXALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(16-2)6-13-7-10-4-3-5-11-12(10)15-8-14-11/h3-5,9,13H,6-8H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115757681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).