2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid

C16H20N2O2S — CID 82886893

IUPAC2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
SMILESCN(C)Cc1cccc(NCc2ccc(CC(=O)O)s2)c1
InChIInChI=1S/C16H20N2O2S/c1-18(2)11-12-4-3-5-13(8-12)17-10-15-7-6-14(21-15)9-16(19)20/h3-8,17H,9-11H2,1-2H3,(H,19,20)
InChIKeyCGSIQPNKQMAZHL-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.05
Rot. Bonds7

About 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid

2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82886893) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
PubChem CID82886893
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid
SMILESCN(C)Cc1cccc(NCc2ccc(CC(=O)O)s2)c1
InChIInChI=1S/C16H20N2O2S/c1-18(2)11-12-4-3-5-13(8-12)17-10-15-7-6-14(21-15)9-16(19)20/h3-8,17H,9-11H2,1-2H3,(H,19,20)
InChIKeyCGSIQPNKQMAZHL-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
2-[3-[[2-(2-cyanopropan-2-yl)-1,3-thiazol-5-yl]methylamino]phenyl]acetic acid
CID 166263790
N-[(4-aminophenyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 83962509
2-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-3-amine
CID 66385340
N-(1-benzofuran-3-ylmethyl)-3-[(dimethylamino)methyl]aniline
CID 80700341
4-chloro-2-[[3-[(dimethylamino)methyl]anilino]methyl]phenol
CID 43688843
2-[3-[(dimethylamino)methyl]anilino]propanoic acid
CID 66173910
2-amino-N-[3-[(dimethylamino)methyl]phenyl]acetamide;dihydrochloride
CID 119853176
2-[5-[(4-propan-2-yloxyanilino)methyl]thiophen-2-yl]acetic acid
CID 82886527
2-[5-[[4-(cyanomethyl)anilino]methyl]thiophen-2-yl]acetic acid
CID 82894491
3-[(dimethylamino)methyl]-N-phenylaniline
CID 173320558

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid (CID 82886893) is 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid is CN(C)Cc1cccc(NCc2ccc(CC(=O)O)s2)c1.
What is the InChIKey of 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is CGSIQPNKQMAZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-18(2)11-12-4-3-5-13(8-12)17-10-15-7-6-14(21-15)9-16(19)20/h3-8,17H,9-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 304.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[(dimethylamino)methyl]anilino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82886893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).