3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine

C13H15N3O2S — CID 166307000

IUPAC3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine
SMILESO=[N+]([O-])c1ccsc1NCCCCc1ccncc1
InChIInChI=1S/C13H15N3O2S/c17-16(18)12-6-10-19-13(12)15-7-2-1-3-11-4-8-14-9-5-11/h4-6,8-10,15H,1-3,7H2
InChIKeyAVBNSNNXTZZCTC-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.49
Rot. Bonds7

About 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine

3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine (PubChem CID 166307000) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine.

Molecular Properties

Compound Name3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine
PubChem CID166307000
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine
SMILESO=[N+]([O-])c1ccsc1NCCCCc1ccncc1
InChIInChI=1S/C13H15N3O2S/c17-16(18)12-6-10-19-13(12)15-7-2-1-3-11-4-8-14-9-5-11/h4-6,8-10,15H,1-3,7H2
InChIKeyAVBNSNNXTZZCTC-UHFFFAOYSA-N
XLogP3.49
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-3-nitrothiophen-2-amine
CID 131002673
3-nitro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]thiophen-2-amine
CID 75398510
5-chloro-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 115469594
(2R)-1-[(3-nitrothiophen-2-yl)amino]propan-2-ol
CID 130639223
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
5-hydroxy-2-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 102741309
2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
CID 155618283
4-[(3-nitro-4-pyridinyl)amino]butan-1-ol
CID 19864513
6-[(3-nitro-4-pyridinyl)amino]hexan-1-ol
CID 103918222
2-nitro-5-(3-pyridin-4-ylpropoxy)benzamide
CID 146333511
5-amino-4-nitro-N-(2-pyridin-4-ylethyl)thiophene-2-sulfonamide
CID 80730553

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine?
The IUPAC name of 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine (CID 166307000) is 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine.
What is the SMILES notation for 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine?
The canonical SMILES for 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine is O=[N+]([O-])c1ccsc1NCCCCc1ccncc1.
What is the InChIKey of 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine?
The InChIKey is AVBNSNNXTZZCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c17-16(18)12-6-10-19-13(12)15-7-2-1-3-11-4-8-14-9-5-11/h4-6,8-10,15H,1-3,7H2.
What are the key properties of 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine?
3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine has a molecular weight of 277.35 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-pyridin-4-ylbutyl)thiophen-2-amine is sourced from PubChem (CID 166307000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).