N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine

C17H29NOS — CID 107764159

IUPACN-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSCCC(C)C)c1
InChIInChI=1S/C17H29NOS/c1-6-18-14(4)15-7-8-17(19-5)16(11-15)12-20-10-9-13(2)3/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3
InChIKeyFCIPDSXLIQBSEZ-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.64
Rot. Bonds9

About N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine

N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine (PubChem CID 107764159) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
PubChem CID107764159
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(OC)c(CSCCC(C)C)c1
InChIInChI=1S/C17H29NOS/c1-6-18-14(4)15-7-8-17(19-5)16(11-15)12-20-10-9-13(2)3/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3
InChIKeyFCIPDSXLIQBSEZ-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
CID 106496805
N-ethyl-1-[3-methoxy-4-(3-methylbutoxy)phenyl]ethanamine
CID 43279451
N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
CID 64625971
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]boronic acid
CID 107754390
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-[3-[[2-ethoxyethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-ethylethanamine
CID 81036797
1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64612587

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine (CID 107764159) is N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine is CCNC(C)c1ccc(OC)c(CSCCC(C)C)c1.
What is the InChIKey of N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The InChIKey is FCIPDSXLIQBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-6-18-14(4)15-7-8-17(19-5)16(11-15)12-20-10-9-13(2)3/h7-8,11,13-14,18H,6,9-10,12H2,1-5H3.
What are the key properties of N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine has a molecular weight of 295.49 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-methoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107764159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).