1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine

C16H19BrN2OS — CID 64631451

IUPAC1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(CSc2ncccc2Br)c1
InChIInChI=1S/C16H19BrN2OS/c1-11(18-2)12-6-7-15(20-3)13(9-12)10-21-16-14(17)5-4-8-19-16/h4-9,11,18H,10H2,1-3H3
InChIKeyGTABGWZNYOPILE-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.43
Rot. Bonds6

About 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine

1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine (PubChem CID 64631451) has the molecular formula C16H19BrN2OS and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine
PubChem CID64631451
Molecular FormulaC16H19BrN2OS
Molecular Weight367.31 g/mol
Exact Mass366.04
IUPAC Name1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OC)c(CSc2ncccc2Br)c1
InChIInChI=1S/C16H19BrN2OS/c1-11(18-2)12-6-7-15(20-3)13(9-12)10-21-16-14(17)5-4-8-19-16/h4-9,11,18H,10H2,1-3H3
InChIKeyGTABGWZNYOPILE-UHFFFAOYSA-N
XLogP4.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-methoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927297
3-bromo-N-[1-(3,4-dimethoxyphenyl)ethyl]pyridin-2-amine
CID 61374280
1-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-N-methylethanamine
CID 43279425
5-[(3-bromo-2-pyridinyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65340065
1-[4-methoxy-3-(oxan-4-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 64626374
1-[4-ethoxy-3-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]-N-methylethanamine
CID 106927422
2-[(5-bromo-2,4-dimethoxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 10572066
1-[3-(3,3-dimethylbutoxymethyl)-4-methoxyphenyl]-N-methylethanamine
CID 66232006
4-[(3-bromo-2-pyridinyl)sulfanyl]-N-methylpentan-2-amine
CID 64704478
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
1-(3-bromo-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305921
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-3-nitropyridine
CID 47458840

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine?
The IUPAC name of 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine (CID 64631451) is 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine is CNC(C)c1ccc(OC)c(CSc2ncccc2Br)c1.
What is the InChIKey of 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine?
The InChIKey is GTABGWZNYOPILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS/c1-11(18-2)12-6-7-15(20-3)13(9-12)10-21-16-14(17)5-4-8-19-16/h4-9,11,18H,10H2,1-3H3.
What are the key properties of 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine?
1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine has a molecular weight of 367.31 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-bromo-2-pyridinyl)sulfanylmethyl]-4-methoxyphenyl]-N-methylethanamine is sourced from PubChem (CID 64631451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).