N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine

C16H25N3S — CID 63701253

IUPACN,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine
SMILESCNCc1sc2ccccc2c1CN(C)CCN(C)C
InChIInChI=1S/C16H25N3S/c1-17-11-16-14(12-19(4)10-9-18(2)3)13-7-5-6-8-15(13)20-16/h5-8,17H,9-12H2,1-4H3
InChIKeyYTGOXQNQSJNNQF-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.61
Rot. Bonds7

About N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine (PubChem CID 63701253) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine
PubChem CID63701253
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine
SMILESCNCc1sc2ccccc2c1CN(C)CCN(C)C
InChIInChI=1S/C16H25N3S/c1-17-11-16-14(12-19(4)10-9-18(2)3)13-7-5-6-8-15(13)20-16/h5-8,17H,9-12H2,1-4H3
InChIKeyYTGOXQNQSJNNQF-UHFFFAOYSA-N
XLogP2.61
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine (CID 63701253) is N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine is CNCc1sc2ccccc2c1CN(C)CCN(C)C.
What is the InChIKey of N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is YTGOXQNQSJNNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-17-11-16-14(12-19(4)10-9-18(2)3)13-7-5-6-8-15(13)20-16/h5-8,17H,9-12H2,1-4H3.
What are the key properties of N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 291.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[[2-(methylaminomethyl)-1-benzothiophen-3-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 63701253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).