2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline

C13H19BrN2S — CID 114048533

IUPAC2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
SMILESCCC1CN(Cc2cccc(N)c2Br)CCS1
InChIInChI=1S/C13H19BrN2S/c1-2-11-9-16(6-7-17-11)8-10-4-3-5-12(15)13(10)14/h3-5,11H,2,6-9,15H2,1H3
InChIKeyXJABQIBFFIXYFF-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.36
Rot. Bonds3

About 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline

2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline (PubChem CID 114048533) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
PubChem CID114048533
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC Name2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline
SMILESCCC1CN(Cc2cccc(N)c2Br)CCS1
InChIInChI=1S/C13H19BrN2S/c1-2-11-9-16(6-7-17-11)8-10-4-3-5-12(15)13(10)14/h3-5,11H,2,6-9,15H2,1H3
InChIKeyXJABQIBFFIXYFF-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromophenyl)methyl]-2-ethylthiomorpholine
CID 115666563
2-bromo-3-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 114048541
2-bromo-3-[(4-ethoxypiperidin-1-yl)methyl]aniline
CID 114048479
2-ethyl-4-[(4-iodophenyl)methyl]thiomorpholine
CID 115666613
2-bromo-3-[(2,3-dimethylpiperidin-1-yl)methyl]aniline
CID 114048507
2-bromo-3-[(2,2-dimethylmorpholin-4-yl)methyl]aniline
CID 114048476
4-[(3-amino-2-bromophenyl)methyl]piperazine-2,6-dione
CID 114048525
2-(2-ethylthiomorpholin-4-yl)-1-phenylethanol
CID 113246314
2-(2-ethylthiomorpholin-4-yl)-1-(3-methoxyphenyl)ethanol
CID 115666571
(3-aminophenyl)-(2-ethylthiomorpholin-4-yl)methanone;hydrochloride
CID 119791768
2-[2-(2-ethylthiomorpholin-4-yl)-2-oxoethyl]benzoic acid
CID 115923875
(2S)-2-ethyl-4-methylthiomorpholine
CID 143445778

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline (CID 114048533) is 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline is CCC1CN(Cc2cccc(N)c2Br)CCS1.
What is the InChIKey of 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline?
The InChIKey is XJABQIBFFIXYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-2-11-9-16(6-7-17-11)8-10-4-3-5-12(15)13(10)14/h3-5,11H,2,6-9,15H2,1H3.
What are the key properties of 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline?
2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline has a molecular weight of 315.28 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[(2-ethylthiomorpholin-4-yl)methyl]aniline is sourced from PubChem (CID 114048533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).