N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

C17H20BrNOS — CID 79212535

IUPACN-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H20BrNOS/c1-4-19-17(12-5-8-14(21-3)9-6-12)13-7-10-16(20-2)15(18)11-13/h5-11,17,19H,4H2,1-3H3
InChIKeyWIGFQWSXAQYORK-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.88
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine

N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 79212535) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID79212535
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(SC)cc1)c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H20BrNOS/c1-4-19-17(12-5-8-14(21-3)9-6-12)13-7-10-16(20-2)15(18)11-13/h5-11,17,19H,4H2,1-3H3
InChIKeyWIGFQWSXAQYORK-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43487751
N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806
N-[(3-bromo-4-fluorophenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79747602
N-[(3-bromo-4-methoxyphenyl)-(3-bromo-5-methylphenyl)methyl]ethanamine
CID 104851189
N-[(3-bromo-4-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 43487810
N-[(2-bromo-4-fluorophenyl)-(3-bromo-4-methoxyphenyl)methyl]ethanamine
CID 43487803
N-[(5-bromo-2-chlorophenyl)-(3-bromo-4-methoxyphenyl)methyl]ethanamine
CID 43487727
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
N-[(3-bromo-4-chlorophenyl)-(5-bromo-2-methoxyphenyl)methyl]ethanamine
CID 107998622
N-[(3-bromo-4-methoxyphenyl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107981905

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine (CID 79212535) is N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is CCNC(c1ccc(SC)cc1)c1ccc(OC)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is WIGFQWSXAQYORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-4-19-17(12-5-8-14(21-3)9-6-12)13-7-10-16(20-2)15(18)11-13/h5-11,17,19H,4H2,1-3H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine?
N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 366.32 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 79212535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).