1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine

C17H21NO2S — CID 3075827

IUPAC1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine
SMILESCOc1ccc(Sc2ccccc2CC(C)N)cc1OC
InChIInChI=1S/C17H21NO2S/c1-12(18)10-13-6-4-5-7-17(13)21-14-8-9-15(19-2)16(11-14)20-3/h4-9,11-12H,10,18H2,1-3H3
InChIKeyZUPFLSCORDEOGB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.74
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine

1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine (PubChem CID 3075827) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine
PubChem CID3075827
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine
SMILESCOc1ccc(Sc2ccccc2CC(C)N)cc1OC
InChIInChI=1S/C17H21NO2S/c1-12(18)10-13-6-4-5-7-17(13)21-14-8-9-15(19-2)16(11-14)20-3/h4-9,11-12H,10,18H2,1-3H3
InChIKeyZUPFLSCORDEOGB-UHFFFAOYSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 740562
Benzenemethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,N-dimethyl-, hydrochloride
CID 3080287
1-[2-(2-Methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride
CID 15945636
N-(3,4-dihydro-2H-thiochromen-4-yl)-3,4-dimethoxybenzenesulfonamide
CID 16290556
2-[(E)-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]methylideneamino]guanidine
CID 44572744
2-Methylthio-4,5-dimethoxyamphetamine
CID 144890
Dibenzo(b,f)thiepin-10-amine, 10,11-dihydro-2,3-dimethoxy-N-methyl-, hydrochloride
CID 43516
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075822
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075824
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075826
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,alpha-dimethyl-, hydrochloride
CID 3075830
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075832

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine (CID 3075827) is 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine is COc1ccc(Sc2ccccc2CC(C)N)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine?
The InChIKey is ZUPFLSCORDEOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-12(18)10-13-6-4-5-7-17(13)21-14-8-9-15(19-2)16(11-14)20-3/h4-9,11-12H,10,18H2,1-3H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine?
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine has a molecular weight of 303.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]propan-2-amine is sourced from PubChem (CID 3075827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).