3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid

C12H19NO2S — CID 103248443

IUPAC3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCC(CC)NCc1ccsc1C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-5-10(4-2)13-8-9-6-7-16-11(9)12(14)15/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyKIHJALVXFGVFGQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP3.11
Rot. Bonds7

About 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid

3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103248443) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103248443
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid
SMILESCCCC(CC)NCc1ccsc1C(=O)O
InChIInChI=1S/C12H19NO2S/c1-3-5-10(4-2)13-8-9-6-7-16-11(9)12(14)15/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,15)
InChIKeyKIHJALVXFGVFGQ-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]thiophene-2-carboxylic acid
CID 103244165
3-[(3-ethylpentan-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 103250747
3-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 106346194
3-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103254041
3-[(2-methylbutylamino)methyl]thiophene-2-carboxylic acid
CID 103249040
3-[[(2-ethyl-4-hydroxybutyl)amino]methyl]thiophene-2-carboxylic acid
CID 103259005
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-bromo-4-[(hexan-3-ylamino)methyl]benzoic acid
CID 103248438
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
3-(3-methylbutyl)thiophene-2-carboxylic acid
CID 141207026
3-amino-N-hexan-3-ylthiophene-2-carboxamide
CID 62092927

Frequently Asked Questions

What is the IUPAC name of 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid (CID 103248443) is 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid is CCCC(CC)NCc1ccsc1C(=O)O.
What is the InChIKey of 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is KIHJALVXFGVFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-5-10(4-2)13-8-9-6-7-16-11(9)12(14)15/h6-7,10,13H,3-5,8H2,1-2H3,(H,14,15).
What are the key properties of 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid?
3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 241.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(hexan-3-ylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103248443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).