N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine

C16H22N2S — CID 62418991

IUPACN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1c(CN)sc2ccccc12
InChIInChI=1S/C16H22N2S/c1-4-18(10-12(2)3)11-14-13-7-5-6-8-15(13)19-16(14)9-17/h5-8H,2,4,9-11,17H2,1,3H3
InChIKeyNPLVGHXMRAIBJK-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.76
Rot. Bonds6

About N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine

N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine (PubChem CID 62418991) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
PubChem CID62418991
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(CC)Cc1c(CN)sc2ccccc12
InChIInChI=1S/C16H22N2S/c1-4-18(10-12(2)3)11-14-13-7-5-6-8-15(13)19-16(14)9-17/h5-8H,2,4,9-11,17H2,1,3H3
InChIKeyNPLVGHXMRAIBJK-UHFFFAOYSA-N
XLogP3.76
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The IUPAC name of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine (CID 62418991) is N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine is C=C(C)CN(CC)Cc1c(CN)sc2ccccc12.
What is the InChIKey of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
The InChIKey is NPLVGHXMRAIBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-4-18(10-12(2)3)11-14-13-7-5-6-8-15(13)19-16(14)9-17/h5-8H,2,4,9-11,17H2,1,3H3.
What are the key properties of N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine?
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine has a molecular weight of 274.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine is sourced from PubChem (CID 62418991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).