1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine

C11H17N3O2S — CID 112630294

IUPAC1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H17N3O2S/c1-8(12)10-2-3-13(6-10)5-9-4-11(14(15)16)17-7-9/h4,7-8,10H,2-3,5-6,12H2,1H3
InChIKeyMADAVFSBTRAPQG-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.83
Rot. Bonds4

About 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 112630294) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID112630294
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2csc([N+](=O)[O-])c2)C1
InChIInChI=1S/C11H17N3O2S/c1-8(12)10-2-3-13(6-10)5-9-4-11(14(15)16)17-7-9/h4,7-8,10H,2-3,5-6,12H2,1H3
InChIKeyMADAVFSBTRAPQG-UHFFFAOYSA-N
XLogP1.83
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.83
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

1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917475
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119907771
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
3-[(5-nitrothiophen-3-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 81491040
1-[(5-nitrothiophen-3-yl)methyl]piperidin-3-ol
CID 110899702
N-methyl-1-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922430
2-[1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606318
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
[3-(1-aminoethyl)piperidin-1-yl]-(5-nitrothiophen-3-yl)methanone;hydrochloride
CID 119595443
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine (CID 112630294) is 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2csc([N+](=O)[O-])c2)C1.
What is the InChIKey of 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is MADAVFSBTRAPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(12)10-2-3-13(6-10)5-9-4-11(14(15)16)17-7-9/h4,7-8,10H,2-3,5-6,12H2,1H3.
What are the key properties of 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 255.34 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-nitrothiophen-3-yl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 112630294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).