1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine

C16H27NOS — CID 107764224

IUPAC1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CSCCC(C)C
InChIInChI=1S/C16H27NOS/c1-5-18-16-7-6-14(13(4)17)10-15(16)11-19-9-8-12(2)3/h6-7,10,12-13H,5,8-9,11,17H2,1-4H3
InChIKeyBVMMGAYTLWEKDM-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.38
Rot. Bonds8

About 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine

1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine (PubChem CID 107764224) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
PubChem CID107764224
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CSCCC(C)C
InChIInChI=1S/C16H27NOS/c1-5-18-16-7-6-14(13(4)17)10-15(16)11-19-9-8-12(2)3/h6-7,10,12-13H,5,8-9,11,17H2,1-4H3
InChIKeyBVMMGAYTLWEKDM-UHFFFAOYSA-N
XLogP4.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.38
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

1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine
CID 64613281
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
1-[4-ethoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]ethanamine
CID 64626305
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
3-[[2-ethoxy-5-[1-(methylamino)ethyl]phenyl]methylsulfanyl]propan-1-ol
CID 66126439
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-[4-ethoxy-3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]ethanamine
CID 81058535
1-[4-methoxy-3-(methylsulfanylmethyl)phenyl]ethanamine
CID 64626883

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine (CID 107764224) is 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine is CCOc1ccc(C(C)N)cc1CSCCC(C)C.
What is the InChIKey of 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
The InChIKey is BVMMGAYTLWEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-18-16-7-6-14(13(4)17)10-15(16)11-19-9-8-12(2)3/h6-7,10,12-13H,5,8-9,11,17H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine?
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine has a molecular weight of 281.47 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).