4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

C15H25FN2S — CID 112662347

IUPAC4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCNCc1ccc(N(C)C(CC)CSC)c(F)c1
InChIInChI=1S/C15H25FN2S/c1-5-13(11-19-4)18(3)15-8-7-12(9-14(15)16)10-17-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyBULHTEMVBIAXDT-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.51
Rot. Bonds8

About 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline

4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (PubChem CID 112662347) has the molecular formula C15H25FN2S and a molecular weight of 284.44 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.

Molecular Properties

Compound Name4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
PubChem CID112662347
Molecular FormulaC15H25FN2S
Molecular Weight284.44 g/mol
Exact Mass284.17
IUPAC Name4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
SMILESCCNCc1ccc(N(C)C(CC)CSC)c(F)c1
InChIInChI=1S/C15H25FN2S/c1-5-13(11-19-4)18(3)15-8-7-12(9-14(15)16)10-17-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyBULHTEMVBIAXDT-UHFFFAOYSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-(ethylaminomethyl)-2,6-difluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 115986265
4-(2-aminoethyl)-2-fluoro-N-methyl-N-pentan-3-ylaniline
CID 55236964
N-[(4-chlorophenyl)methyl]-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 61414703
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63964432
N-[4-(ethylaminomethyl)-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614292
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-(2-methylpropyl)aniline
CID 43281990
N-ethyl-4-(ethylaminomethyl)-2-fluoro-N-propylaniline
CID 43281781
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
5-(ethylaminomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)pyridin-4-amine
CID 112665343
4-(bromomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 107084998
5-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 115988542

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The IUPAC name of 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline (CID 112662347) is 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline.
What is the SMILES notation for 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The canonical SMILES for 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is CCNCc1ccc(N(C)C(CC)CSC)c(F)c1.
What is the InChIKey of 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
The InChIKey is BULHTEMVBIAXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2S/c1-5-13(11-19-4)18(3)15-8-7-12(9-14(15)16)10-17-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3.
What are the key properties of 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline?
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline has a molecular weight of 284.44 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline is sourced from PubChem (CID 112662347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).