2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde

C16H20N2OS — CID 57285694

IUPAC2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde
SMILESCNC(c1ccccc1)C(NCC=O)c1sccc1C
InChIInChI=1S/C16H20N2OS/c1-12-8-11-20-16(12)15(18-9-10-19)14(17-2)13-6-4-3-5-7-13/h3-8,10-11,14-15,17-18H,9H2,1-2H3
InChIKeyBWPHQJLADYIHGY-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.85
Rot. Bonds7

About 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde

2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde (PubChem CID 57285694) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde.

Molecular Properties

Compound Name2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde
PubChem CID57285694
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde
SMILESCNC(c1ccccc1)C(NCC=O)c1sccc1C
InChIInChI=1S/C16H20N2OS/c1-12-8-11-20-16(12)15(18-9-10-19)14(17-2)13-6-4-3-5-7-13/h3-8,10-11,14-15,17-18H,9H2,1-2H3
InChIKeyBWPHQJLADYIHGY-UHFFFAOYSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde?
The IUPAC name of 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde (CID 57285694) is 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde.
What is the SMILES notation for 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde?
The canonical SMILES for 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde is CNC(c1ccccc1)C(NCC=O)c1sccc1C.
What is the InChIKey of 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde?
The InChIKey is BWPHQJLADYIHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-12-8-11-20-16(12)15(18-9-10-19)14(17-2)13-6-4-3-5-7-13/h3-8,10-11,14-15,17-18H,9H2,1-2H3.
What are the key properties of 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde?
2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde has a molecular weight of 288.42 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)-1-(3-methylthiophen-2-yl)-2-phenylethyl]amino]acetaldehyde is sourced from PubChem (CID 57285694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).