N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine

C13H21N3O2S — CID 106622573

IUPACN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
SMILESCCN(Cc1csc([N+](=O)[O-])c1)CC1CCCCN1
InChIInChI=1S/C13H21N3O2S/c1-2-15(9-12-5-3-4-6-14-12)8-11-7-13(16(17)18)19-10-11/h7,10,12,14H,2-6,8-9H2,1H3
InChIKeyRGQUOGSBJAJNJC-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.62
Rot. Bonds6

About N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine

N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine (PubChem CID 106622573) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
PubChem CID106622573
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
SMILESCCN(Cc1csc([N+](=O)[O-])c1)CC1CCCCN1
InChIInChI=1S/C13H21N3O2S/c1-2-15(9-12-5-3-4-6-14-12)8-11-7-13(16(17)18)19-10-11/h7,10,12,14H,2-6,8-9H2,1H3
InChIKeyRGQUOGSBJAJNJC-UHFFFAOYSA-N
XLogP2.62
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylthiophene-3-carboxamide
CID 106626706
N-benzyl-N-(piperidin-2-ylmethyl)ethanamine;dihydrochloride
CID 56831759
N-[(3,5-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603533
N-ethyl-N-[[(2S)-piperidin-2-yl]methyl]ethanamine
CID 6999827
N-(azepan-2-ylmethyl)-N-ethylethanamine
CID 4715268
N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715498
4-[[ethyl(piperidin-2-ylmethyl)amino]methyl]-2-fluorophenol
CID 107692162
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine
CID 106622354
N-(pyridin-4-ylmethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine
CID 102819441
N-methyl-N-[(4-nitrophenyl)methyl]-1-piperidin-2-ylmethanamine
CID 106622922
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603593
N-[[4-(difluoromethoxy)phenyl]methyl]-N-(piperidin-2-ylmethyl)ethanamine
CID 106622609

Frequently Asked Questions

What is the IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine?
The IUPAC name of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine (CID 106622573) is N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine is CCN(Cc1csc([N+](=O)[O-])c1)CC1CCCCN1.
What is the InChIKey of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine?
The InChIKey is RGQUOGSBJAJNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-2-15(9-12-5-3-4-6-14-12)8-11-7-13(16(17)18)19-10-11/h7,10,12,14H,2-6,8-9H2,1H3.
What are the key properties of N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine?
N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine has a molecular weight of 283.40 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrothiophen-3-yl)methyl]-N-(piperidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 106622573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).