4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

C15H25FN2OS — CID 115986356

IUPAC4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCOCCNCc1cc(F)ccc1N(C)C(C)CSC
InChIInChI=1S/C15H25FN2OS/c1-12(11-20-4)18(2)15-6-5-14(16)9-13(15)10-17-7-8-19-3/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyRSHMGZNAJCBKNB-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.75
Rot. Bonds9

About 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline

4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (PubChem CID 115986356) has the molecular formula C15H25FN2OS and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
PubChem CID115986356
Molecular FormulaC15H25FN2OS
Molecular Weight300.44 g/mol
Exact Mass300.17
IUPAC Name4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
SMILESCOCCNCc1cc(F)ccc1N(C)C(C)CSC
InChIInChI=1S/C15H25FN2OS/c1-12(11-20-4)18(2)15-6-5-14(16)9-13(15)10-17-7-8-19-3/h5-6,9,12,17H,7-8,10-11H2,1-4H3
InChIKeyRSHMGZNAJCBKNB-UHFFFAOYSA-N
XLogP2.75
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 63060764
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
1-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 55147418
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
N-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
2-(2-aminoethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 112666798
N-(cyclopropylmethyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63059181
2-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]propan-1-ol
CID 113426132
2-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylanilino]acetamide
CID 63071874
N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 63058598
2-(ethylaminomethyl)-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 82961156
N-(cyclobutylmethyl)-N-ethyl-4-fluoro-2-[(2-methoxyethylamino)methyl]aniline
CID 107399978

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The IUPAC name of 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline (CID 115986356) is 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline.
What is the SMILES notation for 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The canonical SMILES for 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is COCCNCc1cc(F)ccc1N(C)C(C)CSC.
What is the InChIKey of 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
The InChIKey is RSHMGZNAJCBKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2OS/c1-12(11-20-4)18(2)15-6-5-14(16)9-13(15)10-17-7-8-19-3/h5-6,9,12,17H,7-8,10-11H2,1-4H3.
What are the key properties of 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline?
4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline has a molecular weight of 300.44 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline is sourced from PubChem (CID 115986356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).