1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone

C13H16ClN3O3 — CID 119485212

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
SMILESNCC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H16ClN3O3/c14-12-6-11(17(19)20)2-1-10(12)5-13(18)16-4-3-9(7-15)8-16/h1-2,6,9H,3-5,7-8,15H2
InChIKeyJEIVZQVZDWUYTC-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.60
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone (PubChem CID 119485212) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
PubChem CID119485212
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone
SMILESNCC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1
InChIInChI=1S/C13H16ClN3O3/c14-12-6-11(17(19)20)2-1-10(12)5-13(18)16-4-3-9(7-15)8-16/h1-2,6,9H,3-5,7-8,15H2
InChIKeyJEIVZQVZDWUYTC-UHFFFAOYSA-N
XLogP1.60
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.60
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-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
CID 124611116
2-(2-chloro-4-nitrophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110026527
2-(2-chloro-4-nitrophenyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 172639804
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone;hydrochloride
CID 119594740
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
(3R)-1-[(2-chloro-4-nitrophenyl)methyl]piperidin-3-amine
CID 102977721
1-[2-(2-chloro-4-nitrophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356559
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-chloro-4-methoxyphenyl)ethanone
CID 124686069
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(6R)-4-[2-(2-chloro-4-nitrophenyl)acetyl]-6-methylmorpholine-2-carboxylic acid
CID 120536229
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone (CID 119485212) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone is NCC1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
The InChIKey is JEIVZQVZDWUYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-12-6-11(17(19)20)2-1-10(12)5-13(18)16-4-3-9(7-15)8-16/h1-2,6,9H,3-5,7-8,15H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone has a molecular weight of 297.74 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-nitrophenyl)ethanone is sourced from PubChem (CID 119485212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).