1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid

C14H22N2O4S — CID 17053126

IUPAC1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
SMILESCCN1CCCC1CNCc1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2S.C2H2O4/c1-2-14-7-3-5-11(14)9-13-10-12-6-4-8-15-12;3-1(4)2(5)6/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyOBOKLKWFUZXXFB-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.48
Rot. Bonds5

About 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid

1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid (PubChem CID 17053126) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid.

Molecular Properties

Compound Name1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
PubChem CID17053126
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
SMILESCCN1CCCC1CNCc1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2S.C2H2O4/c1-2-14-7-3-5-11(14)9-13-10-12-6-4-8-15-12;3-1(4)2(5)6/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyOBOKLKWFUZXXFB-UHFFFAOYSA-N
XLogP1.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 3157138
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
1-(1-ethylpiperidin-3-yl)-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 115597499
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzoic acid;dihydrochloride
CID 17215973
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111764434
1-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546734
N-[[1-(thiophen-2-ylmethyl)piperidin-2-yl]methyl]propan-1-amine
CID 62580578
N-[4-[[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]methyl]phenyl]acetamide
CID 51637876
1-(1-ethylpyrrolidin-2-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43233239
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78942399
1-benzyl-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 103604163

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid?
The IUPAC name of 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid (CID 17053126) is 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid.
What is the SMILES notation for 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid?
The canonical SMILES for 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid is CCN1CCCC1CNCc1cccs1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid?
The InChIKey is OBOKLKWFUZXXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S.C2H2O4/c1-2-14-7-3-5-11(14)9-13-10-12-6-4-8-15-12;3-1(4)2(5)6/h4,6,8,11,13H,2-3,5,7,9-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid?
1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid has a molecular weight of 314.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrolidin-2-yl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid is sourced from PubChem (CID 17053126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).