N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine

C17H25FN2S — CID 62425959

IUPACN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
SMILESCC(N(C)Cc1c(CN)sc2cccc(F)c12)C(C)(C)C
InChIInChI=1S/C17H25FN2S/c1-11(17(2,3)4)20(5)10-12-15(9-19)21-14-8-6-7-13(18)16(12)14/h6-8,11H,9-10,19H2,1-5H3
InChIKeyDNZULPQTJKIAKT-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.37
Rot. Bonds4

About N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine

N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine (PubChem CID 62425959) has the molecular formula C17H25FN2S and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
PubChem CID62425959
Molecular FormulaC17H25FN2S
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine
SMILESCC(N(C)Cc1c(CN)sc2cccc(F)c12)C(C)(C)C
InChIInChI=1S/C17H25FN2S/c1-11(17(2,3)4)20(5)10-12-15(9-19)21-14-8-6-7-13(18)16(12)14/h6-8,11H,9-10,19H2,1-5H3
InChIKeyDNZULPQTJKIAKT-UHFFFAOYSA-N
XLogP4.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine (CID 62425959) is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine is CC(N(C)Cc1c(CN)sc2cccc(F)c12)C(C)(C)C.
What is the InChIKey of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is DNZULPQTJKIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2S/c1-11(17(2,3)4)20(5)10-12-15(9-19)21-14-8-6-7-13(18)16(12)14/h6-8,11H,9-10,19H2,1-5H3.
What are the key properties of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine?
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine has a molecular weight of 308.47 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 62425959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).