1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine

C17H29NOS — CID 64612587

IUPAC1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(OCC)c(CSC(C)CC)c1
InChIInChI=1S/C17H29NOS/c1-6-13(4)20-12-16-11-15(14(5)18-7-2)9-10-17(16)19-8-3/h9-11,13-14,18H,6-8,12H2,1-5H3
InChIKeyJYMSLYIJQAZJQR-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.79
Rot. Bonds9

About 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine

1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine (PubChem CID 64612587) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
PubChem CID64612587
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(OCC)c(CSC(C)CC)c1
InChIInChI=1S/C17H29NOS/c1-6-13(4)20-12-16-11-15(14(5)18-7-2)9-10-17(16)19-8-3/h9-11,13-14,18H,6-8,12H2,1-5H3
InChIKeyJYMSLYIJQAZJQR-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-(pentan-2-yloxymethyl)phenyl]-N-ethylethanamine
CID 102981238
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64653695
N-ethyl-1-(3,4,5-triethoxyphenyl)ethanamine
CID 115780806
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66126439
1-(3,4-diethoxyphenyl)-2-ethoxy-N-ethylpropan-1-amine
CID 64535611
1-[4-ethoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927422
N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
CID 64625971
N-ethyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethanamine
CID 43279451
1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine
CID 64650704
2-[4-[1-(ethylamino)ethyl]-2-methoxyphenoxy]-N,N-dimethylacetamide
CID 43279473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine (CID 64612587) is 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine is CCNC(C)c1ccc(OCC)c(CSC(C)CC)c1.
What is the InChIKey of 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
The InChIKey is JYMSLYIJQAZJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-6-13(4)20-12-16-11-15(14(5)18-7-2)9-10-17(16)19-8-3/h9-11,13-14,18H,6-8,12H2,1-5H3.
What are the key properties of 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine?
1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine has a molecular weight of 295.49 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine is sourced from PubChem (CID 64612587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).