(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine

C17H19ClN3O2+ — CID 9109136

IUPAC(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CC[NH+](Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-16-10-15(21(22)23)6-7-17(16)19-14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,19H,8-9,11-12H2/p+1/t14-/m1/s1
InChIKeyQWRZCLBPPSHSBZ-CQSZACIVSA-O
MW332.81 g/mol
LogP2.52
Rot. Bonds5

About (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine

(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine (PubChem CID 9109136) has the molecular formula C17H19ClN3O2+ and a molecular weight of 332.81 g/mol. Its IUPAC name is (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine.

Molecular Properties

Compound Name(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
PubChem CID9109136
Molecular FormulaC17H19ClN3O2+
Molecular Weight332.81 g/mol
Exact Mass332.12
IUPAC Name(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
SMILESO=[N+]([O-])c1ccc(N[C@@H]2CC[NH+](Cc3ccccc3)C2)c(Cl)c1
InChIInChI=1S/C17H18ClN3O2/c18-16-10-15(21(22)23)6-7-17(16)19-14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,19H,8-9,11-12H2/p+1/t14-/m1/s1
InChIKeyQWRZCLBPPSHSBZ-CQSZACIVSA-O
XLogP2.52
TPSA59.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
2-chloro-N-(4-methylcyclohexyl)-4-nitroaniline
CID 43081290
2-chloro-N-(3,3-dimethylcyclopentyl)-4-nitroaniline
CID 80706096
N-(2-chloro-4-nitrophenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 61230646
1-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134349
2-chloro-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103561196
N-(2-chloro-4-nitrophenyl)oxepan-4-amine
CID 65081631
2-[4-(2-chloro-4-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625562
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
5-(2-chloro-4-nitroanilino)piperidin-2-one
CID 62490251
N-[2-(2-chloro-4-nitroanilino)ethyl]-1-phenylmethanesulfonamide
CID 2848176
benzyl N-[3-(2-chloro-5-nitroanilino)cyclobutyl]carbamate
CID 103393094

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine?
The IUPAC name of (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine (CID 9109136) is (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine.
What is the SMILES notation for (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine?
The canonical SMILES for (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine is O=[N+]([O-])c1ccc(N[C@@H]2CC[NH+](Cc3ccccc3)C2)c(Cl)c1.
What is the InChIKey of (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine?
The InChIKey is QWRZCLBPPSHSBZ-CQSZACIVSA-O. The full InChI is InChI=1S/C17H18ClN3O2/c18-16-10-15(21(22)23)6-7-17(16)19-14-8-9-20(12-14)11-13-4-2-1-3-5-13/h1-7,10,14,19H,8-9,11-12H2/p+1/t14-/m1/s1.
What are the key properties of (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine?
(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine has a molecular weight of 332.81 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine is sourced from PubChem (CID 9109136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).