3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid

C13H21NO3S — CID 106004138

IUPAC3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)OCCCCNCc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-10(2)17-7-4-3-6-14-9-11-5-8-18-12(11)13(15)16/h5,8,10,14H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyADTMZUUZYYLSSF-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.74
Rot. Bonds9

About 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid

3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 106004138) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
PubChem CID106004138
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid
SMILESCC(C)OCCCCNCc1ccsc1C(=O)O
InChIInChI=1S/C13H21NO3S/c1-10(2)17-7-4-3-6-14-9-11-5-8-18-12(11)13(15)16/h5,8,10,14H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyADTMZUUZYYLSSF-UHFFFAOYSA-N
XLogP2.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.74
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

3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(3-butoxypropylamino)methyl]thiophene-2-carboxylic acid
CID 103264727
3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
CID 106305535
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]thiophene-2-carboxylic acid
CID 103249183
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103254041
3-[(2-methylsulfinylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103265722
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid (CID 106004138) is 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid is CC(C)OCCCCNCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is ADTMZUUZYYLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10(2)17-7-4-3-6-14-9-11-5-8-18-12(11)13(15)16/h5,8,10,14H,3-4,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid?
3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yloxybutylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106004138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).