N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline

C16H17NO3S — CID 115585072

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
SMILESCOc1cc(CNc2ccc(SC)cc2)cc2c1OCO2
InChIInChI=1S/C16H17NO3S/c1-18-14-7-11(8-15-16(14)20-10-19-15)9-17-12-3-5-13(21-2)6-4-12/h3-8,17H,9-10H2,1-2H3
InChIKeyHRRARKOCCVDAGK-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.76
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline (PubChem CID 115585072) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
PubChem CID115585072
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
SMILESCOc1cc(CNc2ccc(SC)cc2)cc2c1OCO2
InChIInChI=1S/C16H17NO3S/c1-18-14-7-11(8-15-16(14)20-10-19-15)9-17-12-3-5-13(21-2)6-4-12/h3-8,17H,9-10H2,1-2H3
InChIKeyHRRARKOCCVDAGK-UHFFFAOYSA-N
XLogP3.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1H-indazol-5-amine
CID 23734124
[3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]phenyl]methanol
CID 115686476
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
6-fluoro-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyridin-2-amine
CID 116813065
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine
CID 115581271
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115607997
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline (CID 115585072) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline is COc1cc(CNc2ccc(SC)cc2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline?
The InChIKey is HRRARKOCCVDAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-18-14-7-11(8-15-16(14)20-10-19-15)9-17-12-3-5-13(21-2)6-4-12/h3-8,17H,9-10H2,1-2H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline has a molecular weight of 303.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline is sourced from PubChem (CID 115585072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).