2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine

C14H23N3O2S — CID 61019869

IUPAC2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCC(CNCc1csc([N+](=O)[O-])c1)CN1CCCCC1
InChIInChI=1S/C14H23N3O2S/c1-12(10-16-5-3-2-4-6-16)8-15-9-13-7-14(17(18)19)20-11-13/h7,11-12,15H,2-6,8-10H2,1H3
InChIKeyJQESNXNSWOHVNG-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.87
Rot. Bonds7

About 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine (PubChem CID 61019869) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
PubChem CID61019869
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine
SMILESCC(CNCc1csc([N+](=O)[O-])c1)CN1CCCCC1
InChIInChI=1S/C14H23N3O2S/c1-12(10-16-5-3-2-4-6-16)8-15-9-13-7-14(17(18)19)20-11-13/h7,11-12,15H,2-6,8-10H2,1H3
InChIKeyJQESNXNSWOHVNG-UHFFFAOYSA-N
XLogP2.87
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.87
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

2-[(5-nitrothiophen-3-yl)methylamino]-1-piperidin-1-ylethanone
CID 115599090
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 115767635
2-methyl-N-(pyrimidin-5-ylmethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 62993045
N-[(4-chlorothiophen-2-yl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 79427153
N-[(1-methylcyclobutyl)methyl]-1-(5-nitrothiophen-3-yl)methanamine;hydrochloride
CID 115680468
2-[[(2-methyl-3-piperidin-1-ylpropyl)amino]methyl]thiophen-3-amine
CID 66387783
2-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893417
N-[(5-fluoro-3-pyridinyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 104953477
2-cyclohexyl-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 54932019
3-(2-methylpiperidin-1-yl)-N-[(5-nitrothiophen-3-yl)methyl]propan-1-amine
CID 60810717
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzene-1,2-diol
CID 60957707

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The IUPAC name of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine (CID 61019869) is 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine.
What is the SMILES notation for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The canonical SMILES for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine is CC(CNCc1csc([N+](=O)[O-])c1)CN1CCCCC1.
What is the InChIKey of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
The InChIKey is JQESNXNSWOHVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-12(10-16-5-3-2-4-6-16)8-15-9-13-7-14(17(18)19)20-11-13/h7,11-12,15H,2-6,8-10H2,1H3.
What are the key properties of 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine?
2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine has a molecular weight of 297.42 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-nitrothiophen-3-yl)methyl]-3-piperidin-1-ylpropan-1-amine is sourced from PubChem (CID 61019869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).