[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine

C12H17BrN2S — CID 107275045

IUPAC[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)c(Br)c2)CCS1
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(4-5-16-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyMCJCHXSTZKYFIS-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.85
Rot. Bonds2

About [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine

[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine (PubChem CID 107275045) has the molecular formula C12H17BrN2S and a molecular weight of 301.25 g/mol. Its IUPAC name is [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine
PubChem CID107275045
Molecular FormulaC12H17BrN2S
Molecular Weight301.25 g/mol
Exact Mass300.03
IUPAC Name[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine
SMILESCC1CN(c2ccc(CN)c(Br)c2)CCS1
InChIInChI=1S/C12H17BrN2S/c1-9-8-15(4-5-16-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,7-8,14H2,1H3
InChIKeyMCJCHXSTZKYFIS-UHFFFAOYSA-N
XLogP2.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)phenyl]methanamine
CID 107274929
1-[4-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 107274657
[2-bromo-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 107274914
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-bromophenyl]methanamine
CID 107275009
[2-(2-methylthiomorpholin-4-yl)pyrimidin-4-yl]methanamine
CID 107542244
[2-bromo-4-(1,1-dioxo-1,4-thiazepan-4-yl)phenyl]methanamine
CID 114083356
1-[3-bromo-4-[(2-bromo-4-piperidin-1-ylphenyl)methyl]phenyl]piperidine
CID 90423876
2-[1-[4-(aminomethyl)-3-bromophenyl]pyrrolidin-2-yl]ethanol
CID 112747807
[2-bromo-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 107274667
5-(2-methylthiomorpholin-4-yl)pyridine-2-carbonitrile
CID 115680930
1-[4-(aminomethyl)-3-bromophenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317727
[3-chloro-4-[(2-methylthiomorpholin-4-yl)methyl]phenyl]methanamine
CID 102663098

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine?
The IUPAC name of [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine (CID 107275045) is [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine.
What is the SMILES notation for [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine?
The canonical SMILES for [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine is CC1CN(c2ccc(CN)c(Br)c2)CCS1.
What is the InChIKey of [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine?
The InChIKey is MCJCHXSTZKYFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2S/c1-9-8-15(4-5-16-9)11-3-2-10(7-14)12(13)6-11/h2-3,6,9H,4-5,7-8,14H2,1H3.
What are the key properties of [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine?
[2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine has a molecular weight of 301.25 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(2-methylthiomorpholin-4-yl)phenyl]methanamine is sourced from PubChem (CID 107275045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).