2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline

C17H23FN2S — CID 63059851

IUPAC2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cccs2)c(F)c1
InChIInChI=1S/C17H23FN2S/c1-13(2)10-19-11-14-6-7-17(16(18)9-14)20(3)12-15-5-4-8-21-15/h4-9,13,19H,10-12H2,1-3H3
InChIKeyIWRNXNYOQDRYTC-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.27
Rot. Bonds7

About 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline

2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline (PubChem CID 63059851) has the molecular formula C17H23FN2S and a molecular weight of 306.45 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
PubChem CID63059851
Molecular FormulaC17H23FN2S
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
SMILESCC(C)CNCc1ccc(N(C)Cc2cccs2)c(F)c1
InChIInChI=1S/C17H23FN2S/c1-13(2)10-19-11-14-6-7-17(16(18)9-14)20(3)12-15-5-4-8-21-15/h4-9,13,19H,10-12H2,1-3H3
InChIKeyIWRNXNYOQDRYTC-UHFFFAOYSA-N
XLogP4.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.27
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-(chloromethyl)-2-fluoro-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 43527733
N-ethyl-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63060723
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(1,3-thiazol-4-ylmethyl)aniline
CID 63072263
5-bromo-N-methyl-2-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 63552450
2-[2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]acetamide
CID 63058426
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
4-fluoro-N-methyl-2-[(propan-2-ylamino)methyl]-N-(thiophen-2-ylmethyl)aniline
CID 43527749
N-(cyclobutylmethyl)-2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]aniline
CID 63071120
N-methyl-6-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)pyridazin-3-amine
CID 62280461
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 43528450
N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 103880565
N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63776384

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline (CID 63059851) is 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline is CC(C)CNCc1ccc(N(C)Cc2cccs2)c(F)c1.
What is the InChIKey of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is IWRNXNYOQDRYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2S/c1-13(2)10-19-11-14-6-7-17(16(18)9-14)20(3)12-15-5-4-8-21-15/h4-9,13,19H,10-12H2,1-3H3.
What are the key properties of 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline?
2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 306.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[(2-methylpropylamino)methyl]-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 63059851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).