3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

C12H16N4O3 — CID 82994983

IUPAC3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESNCC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O3/c13-6-8-3-4-15(7-8)11-5-9(12(14)17)1-2-10(11)16(18)19/h1-2,5,8H,3-4,6-7,13H2,(H2,14,17)
InChIKeyZYNWQAFLDYWWLX-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.48
Rot. Bonds4

About 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide

3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (PubChem CID 82994983) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
PubChem CID82994983
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESNCC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16N4O3/c13-6-8-3-4-15(7-8)11-5-9(12(14)17)1-2-10(11)16(18)19/h1-2,5,8H,3-4,6-7,13H2,(H2,14,17)
InChIKeyZYNWQAFLDYWWLX-UHFFFAOYSA-N
XLogP0.48
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.48
H-Bond Donors ≤ 52
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

3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
5-[3-(aminomethyl)pyrrolidin-1-yl]-2-nitrobenzoic acid
CID 62062751
5-[3-(aminomethyl)pyrrolidin-1-yl]-4-fluoro-2-nitrobenzoic acid
CID 62063634
3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
3-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-nitrobenzamide
CID 103442356
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide (CID 82994983) is 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is NCC1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The InChIKey is ZYNWQAFLDYWWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c13-6-8-3-4-15(7-8)11-5-9(12(14)17)1-2-10(11)16(18)19/h1-2,5,8H,3-4,6-7,13H2,(H2,14,17).
What are the key properties of 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide has a molecular weight of 264.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 82994983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).