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

C12H16ClN3O2 — CID 58056236

IUPAC1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c1-8(14)9-4-5-15(7-9)11-3-2-10(13)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyRZYVYJGZQQHGLQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds3

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

1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (PubChem CID 58056236) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
PubChem CID58056236
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c1-8(14)9-4-5-15(7-9)11-3-2-10(13)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3
InChIKeyRZYVYJGZQQHGLQ-UHFFFAOYSA-N
XLogP2.42
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.42
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-[3-(1-aminoethyl)pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 103976818
1-(4-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
1-[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 103976874
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 66667300
3-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 103976893
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
1-[1-(4-chloro-2-nitrophenyl)sulfonylpyrrolidin-3-yl]ethanamine;hydrochloride
CID 120583106
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
3-(4-chloro-2-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 115314766
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-nitrobenzaldehyde
CID 112626090

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (CID 58056236) is 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is RZYVYJGZQQHGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8(14)9-4-5-15(7-9)11-3-2-10(13)6-12(11)16(17)18/h2-3,6,8-9H,4-5,7,14H2,1H3.
What are the key properties of 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 269.73 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 58056236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).