N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine

C12H17N3O2 — CID 173013327

IUPACN,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
SMILESCN1CCC(N(C)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O2/c1-13-7-6-12(9-13)14(2)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyFRNSZJWLECVMNL-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.74
Rot. Bonds3

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

N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine (PubChem CID 173013327) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
PubChem CID173013327
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine
SMILESCN1CCC(N(C)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H17N3O2/c1-13-7-6-12(9-13)14(2)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyFRNSZJWLECVMNL-UHFFFAOYSA-N
XLogP1.74
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
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

N,1-dimethyl-N-(3-methylphenyl)pyrrolidin-3-amine;ethane
CID 167711519
2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrobenzoic acid
CID 62547322
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
N-cyclopentyl-N-(3-nitrophenyl)methanesulfonamide
CID 67610034
(1,4-dimethylpiperazin-2-yl) N-formyl-N-(3-nitrophenyl)carbamate
CID 87368815
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-nitroaniline
CID 114516123
N-[2-(1-methylpiperidin-4-yl)ethyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
CID 99971223
1-methyl-N-[1-(3-nitrophenyl)propyl]pyrrolidin-3-amine
CID 61462195

Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine (CID 173013327) is N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine is CN1CCC(N(C)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is FRNSZJWLECVMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-13-7-6-12(9-13)14(2)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine?
N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-N-(3-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 173013327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).