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

C17H29NOS — CID 107763041

IUPACN-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
SMILESCCCCCSCc1cc(C(C)NCC)ccc1OC
InChIInChI=1S/C17H29NOS/c1-5-7-8-11-20-13-16-12-15(14(3)18-6-2)9-10-17(16)19-4/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyDCYXBXLLWHBQJK-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.79
Rot. Bonds10

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

N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine (PubChem CID 107763041) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
PubChem CID107763041
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC NameN-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
SMILESCCCCCSCc1cc(C(C)NCC)ccc1OC
InChIInChI=1S/C17H29NOS/c1-5-7-8-11-20-13-16-12-15(14(3)18-6-2)9-10-17(16)19-4/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyDCYXBXLLWHBQJK-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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

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-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764159
3-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66127935
2-[[2-methoxy-5-[1-(propylamino)ethyl]phenyl]methylsulfanyl]ethanol
CID 64612522
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
N-ethyl-1-[4-methoxy-3-(oxolan-2-ylmethylsulfanylmethyl)phenyl]ethanamine
CID 106496805
N-ethyl-1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]ethanamine
CID 64625971
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-[3-(butan-2-ylsulfanylmethyl)-4-ethoxyphenyl]-N-ethylethanamine
CID 64612587
N-ethyl-1-[4-methoxy-3-(2-methylpropylsulfinylmethyl)phenyl]ethanamine
CID 64652652
2-butylsulfanyl-1-(3,4-dimethoxyphenyl)-N-ethylethanamine
CID 64609867
1-[3-[[2-ethoxyethyl(methyl)amino]methyl]-4-methoxyphenyl]-N-ethylethanamine
CID 81036797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine (CID 107763041) is N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine is CCCCCSCc1cc(C(C)NCC)ccc1OC.
What is the InChIKey of N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine?
The InChIKey is DCYXBXLLWHBQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-5-7-8-11-20-13-16-12-15(14(3)18-6-2)9-10-17(16)19-4/h9-10,12,14,18H,5-8,11,13H2,1-4H3.
What are the key properties of N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine?
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine has a molecular weight of 295.49 g/mol, XLogP of 4.79, 10 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-(pentylsulfanylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107763041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).