N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine

C17H27NO2S — CID 105143428

IUPACN-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(OCC)c1)C1CCSC1
InChIInChI=1S/C17H27NO2S/c1-4-18-17(14-9-10-21-12-14)13-7-8-15(19-5-2)16(11-13)20-6-3/h7-8,11,14,17-18H,4-6,9-10,12H2,1-3H3
InChIKeyZFDHVNKNYBLVDB-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.89
Rot. Bonds8

About N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine

N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine (PubChem CID 105143428) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine
PubChem CID105143428
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OCC)c(OCC)c1)C1CCSC1
InChIInChI=1S/C17H27NO2S/c1-4-18-17(14-9-10-21-12-14)13-7-8-15(19-5-2)16(11-13)20-6-3/h7-8,11,14,17-18H,4-6,9-10,12H2,1-3H3
InChIKeyZFDHVNKNYBLVDB-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-cyclopropyloxyphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 105188447
2-(3,4-diethoxyphenyl)-2-(thian-4-yl)ethanamine
CID 83973833
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
1-(4-ethoxyphenyl)-N-methyl-1-(thiolan-3-yl)methanamine
CID 105140814
N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 103435388
N-[(3-bromo-4-ethoxyphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 104657640
N-[(2-bromo-4,5-diethoxyphenyl)-cyclopropylmethyl]ethanamine
CID 43492609
N-[cycloheptyl-(3,4-dimethoxyphenyl)methyl]ethanamine
CID 62587576
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-amine
CID 83154180
(S)-cyclopropyl-(4-ethoxy-3-methoxyphenyl)methanamine
CID 171231843
2-cyclobutyl-1-(3,4-diethoxyphenyl)-N-methylethanamine
CID 115863730
1-(3,4-diethoxyphenyl)-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 43483728

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine (CID 105143428) is N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine is CCNC(c1ccc(OCC)c(OCC)c1)C1CCSC1.
What is the InChIKey of N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine?
The InChIKey is ZFDHVNKNYBLVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-18-17(14-9-10-21-12-14)13-7-8-15(19-5-2)16(11-13)20-6-3/h7-8,11,14,17-18H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine?
N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine has a molecular weight of 309.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)-(thiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 105143428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).