1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

C14H21BrN2S — CID 114061824

IUPAC1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCCC1CN(c2ccc(Br)cc2CNC)CCS1
InChIInChI=1S/C14H21BrN2S/c1-3-13-10-17(6-7-18-13)14-5-4-12(15)8-11(14)9-16-2/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3
InChIKeyJTILKPQTMRSPKF-UHFFFAOYSA-N
MW329.31 g/mol
LogP3.50
Rot. Bonds4

About 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine

1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (PubChem CID 114061824) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
PubChem CID114061824
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine
SMILESCCC1CN(c2ccc(Br)cc2CNC)CCS1
InChIInChI=1S/C14H21BrN2S/c1-3-13-10-17(6-7-18-13)14-5-4-12(15)8-11(14)9-16-2/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3
InChIKeyJTILKPQTMRSPKF-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine (CID 114061824) is 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is CCC1CN(c2ccc(Br)cc2CNC)CCS1.
What is the InChIKey of 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
The InChIKey is JTILKPQTMRSPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-3-13-10-17(6-7-18-13)14-5-4-12(15)8-11(14)9-16-2/h4-5,8,13,16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine?
1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine has a molecular weight of 329.31 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-ethylthiomorpholin-4-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114061824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).