N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine

C13H19N3O2 — CID 133328070

IUPACN,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C13H19N3O2/c1-10-8-11(16(17)18)4-5-13(10)15-7-6-12(9-15)14(2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyFEJBUJIWBJNZFR-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.04
Rot. Bonds3

About N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine

N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine (PubChem CID 133328070) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
PubChem CID133328070
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C13H19N3O2/c1-10-8-11(16(17)18)4-5-13(10)15-7-6-12(9-15)14(2)3/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyFEJBUJIWBJNZFR-UHFFFAOYSA-N
XLogP2.04
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-[2-(chloromethyl)-4-nitrophenyl]-N,N-dimethylpyrrolidin-3-amine
CID 63164290
N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267
2-[3-(dimethylamino)pyrrolidin-1-yl]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 76986788
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
1-[4-(2-methyl-4-nitrophenyl)morpholin-2-yl]ethanamine
CID 115315768
tert-butyl N-[(3R)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68976816

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine (CID 133328070) is N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine is Cc1cc([N+](=O)[O-])ccc1N1CCC(N(C)C)C1.
What is the InChIKey of N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is FEJBUJIWBJNZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-8-11(16(17)18)4-5-13(10)15-7-6-12(9-15)14(2)3/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine?
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 133328070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).