2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine

C12H17N3O2 — CID 170868552

IUPAC2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
SMILESNCCc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c13-6-5-10-3-4-11(12(9-10)15(16)17)14-7-1-2-8-14/h3-4,9H,1-2,5-8,13H2
InChIKeyABJUKQUKRAXTMQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds4

About 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine

2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine (PubChem CID 170868552) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
PubChem CID170868552
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
SMILESNCCc1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O2/c13-6-5-10-3-4-11(12(9-10)15(16)17)14-7-1-2-8-14/h3-4,9H,1-2,5-8,13H2
InChIKeyABJUKQUKRAXTMQ-UHFFFAOYSA-N
XLogP1.70
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(2,4-dinitrophenyl)azepane
CID 2731658
2-(3-chloro-4-piperidin-1-ylphenyl)ethanamine
CID 3054967
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-[4-[4-(aminomethyl)-2-nitrophenyl]piperazin-1-yl]ethanone
CID 98021669
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
ethyl 2-amino-3-(3-nitro-4-piperidin-1-ylphenyl)propanoate
CID 170884816
(2R)-2-amino-2-(3-nitro-4-piperidin-1-ylphenyl)ethanol
CID 66515936
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[4-(bromomethyl)-2-nitrophenyl]-4,4-dimethylazepane
CID 107084112

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine?
The IUPAC name of 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine (CID 170868552) is 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine.
What is the SMILES notation for 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine?
The canonical SMILES for 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine is NCCc1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine?
The InChIKey is ABJUKQUKRAXTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-6-5-10-3-4-11(12(9-10)15(16)17)14-7-1-2-8-14/h3-4,9H,1-2,5-8,13H2.
What are the key properties of 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine?
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine has a molecular weight of 235.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine is sourced from PubChem (CID 170868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).