1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine

C17H20BrNOS — CID 64613281

IUPAC1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CSc1ccc(Br)cc1
InChIInChI=1S/C17H20BrNOS/c1-3-20-17-9-4-13(12(2)19)10-14(17)11-21-16-7-5-15(18)6-8-16/h4-10,12H,3,11,19H2,1-2H3
InChIKeyFIAGFFAQRZCBNO-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.16
Rot. Bonds6

About 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine

1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine (PubChem CID 64613281) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine
PubChem CID64613281
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine
SMILESCCOc1ccc(C(C)N)cc1CSc1ccc(Br)cc1
InChIInChI=1S/C17H20BrNOS/c1-3-20-17-9-4-13(12(2)19)10-14(17)11-21-16-7-5-15(18)6-8-16/h4-10,12H,3,11,19H2,1-2H3
InChIKeyFIAGFFAQRZCBNO-UHFFFAOYSA-N
XLogP5.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224
1-[4-ethoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]ethanamine
CID 64626305
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
CID 43260271
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
CID 64656167
1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-[3-(2-cyclopropylethoxymethyl)-4-ethoxyphenyl]ethanamine
CID 106200766
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine?
The IUPAC name of 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine (CID 64613281) is 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine.
What is the SMILES notation for 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine?
The canonical SMILES for 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine is CCOc1ccc(C(C)N)cc1CSc1ccc(Br)cc1.
What is the InChIKey of 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine?
The InChIKey is FIAGFFAQRZCBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-3-20-17-9-4-13(12(2)19)10-14(17)11-21-16-7-5-15(18)6-8-16/h4-10,12H,3,11,19H2,1-2H3.
What are the key properties of 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine?
1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine has a molecular weight of 366.32 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanamine is sourced from PubChem (CID 64613281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).