1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine

C17H27NO2S — CID 80595195

IUPAC1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCC2CCCCS2)cc1OC
InChIInChI=1S/C17H27NO2S/c1-13(18-12-15-6-4-5-9-21-15)10-14-7-8-16(19-2)17(11-14)20-3/h7-8,11,13,15,18H,4-6,9-10,12H2,1-3H3
InChIKeyJMBPSJQWMUJICZ-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.51
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine

1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine (PubChem CID 80595195) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
PubChem CID80595195
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
SMILESCOc1ccc(CC(C)NCC2CCCCS2)cc1OC
InChIInChI=1S/C17H27NO2S/c1-13(18-12-15-6-4-5-9-21-15)10-14-7-8-16(19-2)17(11-14)20-3/h7-8,11,13,15,18H,4-6,9-10,12H2,1-3H3
InChIKeyJMBPSJQWMUJICZ-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine
CID 80595743
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600657
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(thian-2-yl)methanamine
CID 80596452
1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylpropyl)propan-2-amine
CID 115896106
1-(3,4-dimethoxyphenyl)-N-(2-methylsulfinylethyl)propan-2-amine
CID 115720737
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 119164926
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxy-2-methylpropan-1-amine
CID 115728675
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62633318

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine (CID 80595195) is 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine is COc1ccc(CC(C)NCC2CCCCS2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
The InChIKey is JMBPSJQWMUJICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13(18-12-15-6-4-5-9-21-15)10-14-7-8-16(19-2)17(11-14)20-3/h7-8,11,13,15,18H,4-6,9-10,12H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine?
1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine has a molecular weight of 309.48 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-(thian-2-ylmethyl)propan-2-amine is sourced from PubChem (CID 80595195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).