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

C12H16ClN3O2 — CID 66667300

IUPAC2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESNCCC1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c13-10-1-2-11(12(7-10)16(17)18)15-6-4-9(8-15)3-5-14/h1-2,7,9H,3-6,8,14H2
InChIKeyVNWWSMFJQOKCTB-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.42
Rot. Bonds4

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

2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (PubChem CID 66667300) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
PubChem CID66667300
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
SMILESNCCC1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H16ClN3O2/c13-10-1-2-11(12(7-10)16(17)18)15-6-4-9(8-15)3-5-14/h1-2,7,9H,3-6,8,14H2
InChIKeyVNWWSMFJQOKCTB-UHFFFAOYSA-N
XLogP2.42
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

1-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine
CID 58056236
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-chloro-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 103896080
2-[1-(4-methyl-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 71865356
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-nitrobenzonitrile
CID 55030903
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazine
CID 7070876
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
(3R)-1-(4-chloro-2-nitrophenyl)-3-methylpiperazin-4-ium
CID 7070875
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The IUPAC name of 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine (CID 66667300) is 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is NCCC1CCN(c2ccc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
The InChIKey is VNWWSMFJQOKCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c13-10-1-2-11(12(7-10)16(17)18)15-6-4-9(8-15)3-5-14/h1-2,7,9H,3-6,8,14H2.
What are the key properties of 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine?
2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine has a molecular weight of 269.73 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 66667300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).