N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine

C16H21FN2OS — CID 62436426

IUPACN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCN(Cc1c(CN)sc2cccc(F)c12)CC1CCCO1
InChIInChI=1S/C16H21FN2OS/c1-19(9-11-4-3-7-20-11)10-12-15(8-18)21-14-6-2-5-13(17)16(12)14/h2,5-6,11H,3-4,7-10,18H2,1H3
InChIKeyPXGHNDKRGVQLMT-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.11
Rot. Bonds5

About N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine

N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine (PubChem CID 62436426) 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-methyl-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
PubChem CID62436426
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCN(Cc1c(CN)sc2cccc(F)c12)CC1CCCO1
InChIInChI=1S/C16H21FN2OS/c1-19(9-11-4-3-7-20-11)10-12-15(8-18)21-14-6-2-5-13(17)16(12)14/h2,5-6,11H,3-4,7-10,18H2,1H3
InChIKeyPXGHNDKRGVQLMT-UHFFFAOYSA-N
XLogP3.11
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-methyl-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine (CID 62436426) is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine is CN(Cc1c(CN)sc2cccc(F)c12)CC1CCCO1.
What is the InChIKey of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The InChIKey is PXGHNDKRGVQLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-19(9-11-4-3-7-20-11)10-12-15(8-18)21-14-6-2-5-13(17)16(12)14/h2,5-6,11H,3-4,7-10,18H2,1H3.
What are the key properties of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine has a molecular weight of 308.42 g/mol, XLogP of 3.11, 5 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-methyl-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 62436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).