N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

C16H25NOS2 — CID 115387172

IUPACN-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1OC)C1SCCSC1C
InChIInChI=1S/C16H25NOS2/c1-5-17-15(16-12(3)19-8-9-20-16)13-10-11(2)6-7-14(13)18-4/h6-7,10,12,15-17H,5,8-9H2,1-4H3
InChIKeyKCTUUIYDVBYWPX-UHFFFAOYSA-N
MW311.52 g/mol
LogP3.89
Rot. Bonds5

About N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine

N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 115387172) has the molecular formula C16H25NOS2 and a molecular weight of 311.52 g/mol. Its IUPAC name is N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
PubChem CID115387172
Molecular FormulaC16H25NOS2
Molecular Weight311.52 g/mol
Exact Mass311.14
IUPAC NameN-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)ccc1OC)C1SCCSC1C
InChIInChI=1S/C16H25NOS2/c1-5-17-15(16-12(3)19-8-9-20-16)13-10-11(2)6-7-14(13)18-4/h6-7,10,12,15-17H,5,8-9H2,1-4H3
InChIKeyKCTUUIYDVBYWPX-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.52
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-fluoro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 82770730
N-[(3,5-dimethylcyclohexyl)-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 104988838
[(3-ethyl-1,4-dithian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105259892
N-[cyclooctyl-(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 65018169
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(2-methoxy-5-methylphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80626306
N-[(2-methoxy-5-methylphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 81127182
N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[(2-methoxy-5-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 63011043
N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[(5-chloro-2-methoxyphenyl)-(thian-2-yl)methyl]ethanamine
CID 80626589
2-cyclopentyl-N-ethyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 60778145

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine (CID 115387172) is N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc(C)ccc1OC)C1SCCSC1C.
What is the InChIKey of N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is KCTUUIYDVBYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS2/c1-5-17-15(16-12(3)19-8-9-20-16)13-10-11(2)6-7-14(13)18-4/h6-7,10,12,15-17H,5,8-9H2,1-4H3.
What are the key properties of N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine?
N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 311.52 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 115387172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).