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

C13H18N4O3 — CID 103976893

IUPAC3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCC(N)C1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-8(14)10-4-5-16(7-10)12-6-9(13(15)18)2-3-11(12)17(19)20/h2-3,6,8,10H,4-5,7,14H2,1H3,(H2,15,18)
InChIKeyRVUNYUAEBMLSOA-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.87
Rot. Bonds4

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

3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide (PubChem CID 103976893) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
PubChem CID103976893
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
SMILESCC(N)C1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H18N4O3/c1-8(14)10-4-5-16(7-10)12-6-9(13(15)18)2-3-11(12)17(19)20/h2-3,6,8,10H,4-5,7,14H2,1H3,(H2,15,18)
InChIKeyRVUNYUAEBMLSOA-UHFFFAOYSA-N
XLogP0.87
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.87
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-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
1-(5-carbamoyl-2-nitrophenyl)azetidine-3-carboxylic acid
CID 82995943
3-[(3S)-3-methylpiperazin-1-yl]-4-nitrobenzamide
CID 104977558
3-[2-(1-aminoethyl)piperidin-1-yl]-4-nitrobenzamide
CID 82992157
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
4-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
4-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbenzamide
CID 55215528
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-3-nitrobenzamide;hydrochloride
CID 119516903
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The IUPAC name of 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide (CID 103976893) is 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide.
What is the SMILES notation for 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The canonical SMILES for 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide is CC(N)C1CCN(c2cc(C(N)=O)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
The InChIKey is RVUNYUAEBMLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-8(14)10-4-5-16(7-10)12-6-9(13(15)18)2-3-11(12)17(19)20/h2-3,6,8,10H,4-5,7,14H2,1H3,(H2,15,18).
What are the key properties of 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide?
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide is sourced from PubChem (CID 103976893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).