5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline

C13H19BrN2OS — CID 79171648

IUPAC5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2ccc(Br)cc2N)C1
InChIInChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(14)7-12(13)15/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyYRJHDZUOYIKRKK-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.84
Rot. Bonds4

About 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline

5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (PubChem CID 79171648) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
PubChem CID79171648
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2ccc(Br)cc2N)C1
InChIInChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(14)7-12(13)15/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyYRJHDZUOYIKRKK-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 82841559
4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171348
5-bromo-2-[(4-ethylmorpholin-2-yl)methoxy]aniline
CID 79167033
4-ethoxy-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 79527456
1-[4-bromo-2-[(4-ethylmorpholin-2-yl)methoxy]phenyl]ethanamine
CID 102946269
5-bromo-1-[(4-ethylmorpholin-2-yl)methyl]indole-2,3-dione
CID 79175334
5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665321
2-methyl-6-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]aniline
CID 79146285
3-[(4-ethylmorpholin-2-yl)methylsulfanyl]benzaldehyde
CID 79182841
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
4-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665313
4-bromo-2-(oxan-2-ylmethylsulfanyl)aniline
CID 79533178

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (CID 79171648) is 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is CCN1CCOC(CSc2ccc(Br)cc2N)C1.
What is the InChIKey of 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The InChIKey is YRJHDZUOYIKRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(14)7-12(13)15/h3-4,7,11H,2,5-6,8-9,15H2,1H3.
What are the key properties of 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline has a molecular weight of 331.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79171648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).