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

C16H21FN2OS — CID 82734264

IUPACN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H21FN2OS/c1-10-13(6-7-20-10)19(2)9-11-15(8-18)21-14-5-3-4-12(17)16(11)14/h3-5,10,13H,6-9,18H2,1-2H3
InChIKeyCXMUVUANRSXCLU-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.11
Rot. Bonds4

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

N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine (PubChem CID 82734264) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
PubChem CID82734264
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine
SMILESCC1OCCC1N(C)Cc1c(CN)sc2cccc(F)c12
InChIInChI=1S/C16H21FN2OS/c1-10-13(6-7-20-10)19(2)9-11-15(8-18)21-14-5-3-4-12(17)16(11)14/h3-5,10,13H,6-9,18H2,1-2H3
InChIKeyCXMUVUANRSXCLU-UHFFFAOYSA-N
XLogP3.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine?
The IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine (CID 82734264) is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine.
What is the SMILES notation for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine?
The canonical SMILES for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine is CC1OCCC1N(C)Cc1c(CN)sc2cccc(F)c12.
What is the InChIKey of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine?
The InChIKey is CXMUVUANRSXCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-10-13(6-7-20-10)19(2)9-11-15(8-18)21-14-5-3-4-12(17)16(11)14/h3-5,10,13H,6-9,18H2,1-2H3.
What are the key properties of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine?
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine has a molecular weight of 308.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N,2-dimethyloxolan-3-amine is sourced from PubChem (CID 82734264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).