1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

C17H23FN2S — CID 79472689

IUPAC1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CCc1cccs1
InChIInChI=1S/C17H23FN2S/c1-3-16(19)17(13-6-8-14(18)9-7-13)20(2)11-10-15-5-4-12-21-15/h4-9,12,16-17H,3,10-11,19H2,1-2H3
InChIKeyOJJHXWFFMNOFNY-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.84
Rot. Bonds7

About 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine

1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (PubChem CID 79472689) has the molecular formula C17H23FN2S and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
PubChem CID79472689
Molecular FormulaC17H23FN2S
Molecular Weight306.45 g/mol
Exact Mass306.16
IUPAC Name1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CCc1cccs1
InChIInChI=1S/C17H23FN2S/c1-3-16(19)17(13-6-8-14(18)9-7-13)20(2)11-10-15-5-4-12-21-15/h4-9,12,16-17H,3,10-11,19H2,1-2H3
InChIKeyOJJHXWFFMNOFNY-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 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 ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-methyl-1-(3-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472042
1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472040
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 81052895
1-(2-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79475888
1-(4-fluorophenyl)-3-[methyl(2-thiophen-2-ylethyl)amino]propan-1-ol
CID 79486454
1-N-methyl-1-thiophen-3-yl-1-N-(2-thiophen-2-ylethyl)propane-1,2-diamine
CID 79475669
1-N-methyl-1-N-(2-phenylethyl)-1-pyridin-4-ylbutane-1,2-diamine
CID 65482923
1-(2,5-difluorophenyl)-N-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79475845
1-(3-fluoro-4-methoxyphenyl)-N-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79471465
N-methyl-1-(4-propan-2-ylphenyl)-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 79472526
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63726256
2-N,3-dimethyl-2-N-(2-thiophen-2-ylethyl)hexane-1,2-diamine
CID 79476641

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine (CID 79472689) is 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is CCC(N)C(c1ccc(F)cc1)N(C)CCc1cccs1.
What is the InChIKey of 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
The InChIKey is OJJHXWFFMNOFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2S/c1-3-16(19)17(13-6-8-14(18)9-7-13)20(2)11-10-15-5-4-12-21-15/h4-9,12,16-17H,3,10-11,19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine?
1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine has a molecular weight of 306.45 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine is sourced from PubChem (CID 79472689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).