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

C16H23FN2OS — CID 62425977

IUPACN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine
SMILESCCN(Cc1c(CN)sc2cccc(F)c12)C(C)COC
InChIInChI=1S/C16H23FN2OS/c1-4-19(11(2)10-20-3)9-12-15(8-18)21-14-7-5-6-13(17)16(12)14/h5-7,11H,4,8-10,18H2,1-3H3
InChIKeyWOEBGCBGKKNPHY-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.36
Rot. Bonds7

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

N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine (PubChem CID 62425977) has the molecular formula C16H23FN2OS and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine
PubChem CID62425977
Molecular FormulaC16H23FN2OS
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC NameN-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine
SMILESCCN(Cc1c(CN)sc2cccc(F)c12)C(C)COC
InChIInChI=1S/C16H23FN2OS/c1-4-19(11(2)10-20-3)9-12-15(8-18)21-14-7-5-6-13(17)16(12)14/h5-7,11H,4,8-10,18H2,1-3H3
InChIKeyWOEBGCBGKKNPHY-UHFFFAOYSA-N
XLogP3.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.36
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-ethyl-1-methoxypropan-2-amine?
The IUPAC name of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine (CID 62425977) is N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine.
What is the SMILES notation for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine?
The canonical SMILES for N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine is CCN(Cc1c(CN)sc2cccc(F)c12)C(C)COC.
What is the InChIKey of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine?
The InChIKey is WOEBGCBGKKNPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS/c1-4-19(11(2)10-20-3)9-12-15(8-18)21-14-7-5-6-13(17)16(12)14/h5-7,11H,4,8-10,18H2,1-3H3.
What are the key properties of N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine?
N-[[2-(aminomethyl)-4-fluoro-1-benzothiophen-3-yl]methyl]-N-ethyl-1-methoxypropan-2-amine has a molecular weight of 310.44 g/mol, XLogP of 3.36, 7 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-ethyl-1-methoxypropan-2-amine is sourced from PubChem (CID 62425977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).