4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

C16H19NO3S — CID 106261805

IUPAC4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccccc1CCNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C16H19NO3S/c1-11-13(9-15(21-11)16(18)19)10-17-8-7-12-5-3-4-6-14(12)20-2/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyBRHZJOQIYFAKHD-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.10
Rot. Bonds7

About 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 106261805) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID106261805
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCOc1ccccc1CCNCc1cc(C(=O)O)sc1C
InChIInChI=1S/C16H19NO3S/c1-11-13(9-15(21-11)16(18)19)10-17-8-7-12-5-3-4-6-14(12)20-2/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19)
InChIKeyBRHZJOQIYFAKHD-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine;oxalic acid
CID 17367557
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 106261771
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
4-[[2-(carbamoylamino)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 103262458
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 106178040
methyl 5-[[2-(2-methoxyphenyl)ethylamino]methyl]furan-3-carboxylate
CID 104585813
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 106261805) is 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is COc1ccccc1CCNCc1cc(C(=O)O)sc1C.
What is the InChIKey of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is BRHZJOQIYFAKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-11-13(9-15(21-11)16(18)19)10-17-8-7-12-5-3-4-6-14(12)20-2/h3-6,9,17H,7-8,10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyphenyl)ethylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 106261805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).