[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

C14H19N3O3 — CID 103975798

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C14H19N3O3/c1-9-4-3-5-12(17(19)20)13(9)14(18)16-7-6-11(8-16)10(2)15/h3-5,10-11H,6-8,15H2,1-2H3
InChIKeyQZOUHBRQAWFMQM-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.71
Rot. Bonds3

About [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (PubChem CID 103975798) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
PubChem CID103975798
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C(C)N)C1
InChIInChI=1S/C14H19N3O3/c1-9-4-3-5-12(17(19)20)13(9)14(18)16-7-6-11(8-16)10(2)15/h3-5,10-11H,6-8,15H2,1-2H3
InChIKeyQZOUHBRQAWFMQM-UHFFFAOYSA-N
XLogP1.71
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.71
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

[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-methyl-6-nitrophenyl)methanone
CID 115313998
[3-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63395864
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 114801733
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]-(2-methyl-6-nitrophenyl)methanone
CID 124627712
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone (CID 103975798) is [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C(C)N)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
The InChIKey is QZOUHBRQAWFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9-4-3-5-12(17(19)20)13(9)14(18)16-7-6-11(8-16)10(2)15/h3-5,10-11H,6-8,15H2,1-2H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone has a molecular weight of 277.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone is sourced from PubChem (CID 103975798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).