2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid

C15H26N2O2S — CID 82894031

IUPAC2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)N(CCNCc1ccc(CC(=O)O)s1)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)17(12(3)4)8-7-16-10-14-6-5-13(20-14)9-15(18)19/h5-6,11-12,16H,7-10H2,1-4H3,(H,18,19)
InChIKeyZNLNQJPYULENHE-UHFFFAOYSA-N
MW298.45 g/mol
LogP2.58
Rot. Bonds9

About 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 82894031) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID82894031
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(C)N(CCNCc1ccc(CC(=O)O)s1)C(C)C
InChIInChI=1S/C15H26N2O2S/c1-11(2)17(12(3)4)8-7-16-10-14-6-5-13(20-14)9-15(18)19/h5-6,11-12,16H,7-10H2,1-4H3,(H,18,19)
InChIKeyZNLNQJPYULENHE-UHFFFAOYSA-N
XLogP2.58
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.58
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-[5-[[(3-methyl-2-propan-2-ylbutyl)amino]methyl]thiophen-2-yl]acetic acid
CID 102903995
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894868
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
N-[[5-[2-[di(propan-2-yl)amino]ethoxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 107559158

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid (CID 82894031) is 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid is CC(C)N(CCNCc1ccc(CC(=O)O)s1)C(C)C.
What is the InChIKey of 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is ZNLNQJPYULENHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-11(2)17(12(3)4)8-7-16-10-14-6-5-13(20-14)9-15(18)19/h5-6,11-12,16H,7-10H2,1-4H3,(H,18,19).
What are the key properties of 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 298.45 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).