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

C13H19BrN2OS — CID 82841559

IUPAC3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(15)7-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeySXDIZKDBBJDADI-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.84
Rot. Bonds4

About 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline

3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (PubChem CID 82841559) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
PubChem CID82841559
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2ccc(N)cc2Br)C1
InChIInChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(15)7-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeySXDIZKDBBJDADI-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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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (CID 82841559) is 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is CCN1CCOC(CSc2ccc(N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The InChIKey is SXDIZKDBBJDADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-4-3-10(15)7-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3.
What are the key properties of 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
3-bromo-4-[(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 3-bromo-4-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82841559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).