N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine

C17H27NO2S — CID 80627902

IUPACN-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(OC)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-17(16-7-5-6-11-21-16)14-12-13(19-2)8-9-15(14)20-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3
InChIKeyLFGGEGWDHQXBLM-UHFFFAOYSA-N
MW309.47 g/mol
LogP4.03
Rot. Bonds7

About N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine

N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine (PubChem CID 80627902) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
PubChem CID80627902
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(OC)ccc1OC)C1CCCCS1
InChIInChI=1S/C17H27NO2S/c1-4-10-18-17(16-7-5-6-11-21-16)14-12-13(19-2)8-9-15(14)20-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3
InChIKeyLFGGEGWDHQXBLM-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[(5-fluoro-2-methoxyphenyl)-(thiolan-2-yl)methyl]propan-1-amine
CID 82768915
N-[(2,4-dimethoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626389
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[(2,3-difluorophenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626413
N-[cyclopentyl-(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43489527
N-[cyclohexyl-(2,4-dimethoxyphenyl)methyl]propan-1-amine
CID 43496062
N-[[2-(2-methoxyethoxy)phenyl]-(thiolan-2-yl)methyl]propan-1-amine
CID 104660569
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(thian-2-yl)methanamine
CID 82769071

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine (CID 80627902) is N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine is CCCNC(c1cc(OC)ccc1OC)C1CCCCS1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
The InChIKey is LFGGEGWDHQXBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-10-18-17(16-7-5-6-11-21-16)14-12-13(19-2)8-9-15(14)20-3/h8-9,12,16-18H,4-7,10-11H2,1-3H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine?
N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80627902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).