5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid

C13H22N2O2S — CID 103189702

IUPAC5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C13H22N2O2S/c1-5-15(10(2)8-14(3)4)9-11-6-7-12(18-11)13(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyAOSRQOPPWDAPJP-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.22
Rot. Bonds7

About 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid

5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103189702) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103189702
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccc(C(=O)O)s1)C(C)CN(C)C
InChIInChI=1S/C13H22N2O2S/c1-5-15(10(2)8-14(3)4)9-11-6-7-12(18-11)13(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKeyAOSRQOPPWDAPJP-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377933
5-[[2-(dimethylamino)ethyl-propylamino]methyl]thiophene-2-carboxylic acid
CID 63377960
5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 63378189
5-[(N-ethyl-4-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 63378156
2-N-[[5-[(cyclopropylamino)methyl]thiophen-2-yl]methyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107557628
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63377850
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377922
(E)-3-[5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 103190755
2-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]pyridine-3-carboxylic acid
CID 114198580
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
5-[(N-ethyl-2-methylanilino)methyl]thiophene-2-carboxylic acid
CID 63378349
5-[(N,3,5-trimethylanilino)methyl]thiophene-2-carboxylic acid
CID 63378033

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid (CID 103189702) is 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid is CCN(Cc1ccc(C(=O)O)s1)C(C)CN(C)C.
What is the InChIKey of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is AOSRQOPPWDAPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-15(10(2)8-14(3)4)9-11-6-7-12(18-11)13(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17).
What are the key properties of 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103189702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).