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

C13H19ClN2OS — CID 79171348

IUPAC4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2cc(N)ccc2Cl)C1
InChIInChI=1S/C13H19ClN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-7-10(15)3-4-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyPFTMXCLRVGLLNS-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.73
Rot. Bonds4

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

4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (PubChem CID 79171348) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
PubChem CID79171348
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
SMILESCCN1CCOC(CSc2cc(N)ccc2Cl)C1
InChIInChI=1S/C13H19ClN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-7-10(15)3-4-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3
InChIKeyPFTMXCLRVGLLNS-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.73
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
5-bromo-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171648
4-ethoxy-2-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline
CID 79527456
3-[(4-ethylmorpholin-2-yl)methoxy]-4-methylaniline
CID 79166695
3-[(4-ethylmorpholin-2-yl)methylsulfanyl]benzaldehyde
CID 79182841
2-chloro-N-[(4-ethylmorpholin-2-yl)methyl]-4-fluoroaniline
CID 79164853
2-methyl-6-[[4-(2-methylpropyl)morpholin-2-yl]methylsulfanyl]aniline
CID 79146285
2-[(4-ethylmorpholin-2-yl)methylsulfanyl]ethanamine
CID 79171551
2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 114400165
4-[(4-ethylmorpholin-2-yl)methylsulfanyl]butan-2-amine
CID 79172249
2,4,6-trichloro-N-[(4-ethylmorpholin-2-yl)methyl]aniline
CID 79164415
4-chloro-3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)aniline
CID 79133282

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline (CID 79171348) is 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is CCN1CCOC(CSc2cc(N)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
The InChIKey is PFTMXCLRVGLLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-2-16-5-6-17-11(8-16)9-18-13-7-10(15)3-4-12(13)14/h3-4,7,11H,2,5-6,8-9,15H2,1H3.
What are the key properties of 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline?
4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline has a molecular weight of 286.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-ethylmorpholin-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79171348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).