N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine

C13H19N3O2 — CID 114281474

IUPACN-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCc1cc(N(C)C2CCNC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)15(3)11-4-5-14-8-11/h6-7,11,14H,4-5,8H2,1-3H3
InChIKeyFLSZZVWHSJZXFU-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine

N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine (PubChem CID 114281474) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
PubChem CID114281474
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
SMILESCc1cc(N(C)C2CCNC2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)15(3)11-4-5-14-8-11/h6-7,11,14H,4-5,8H2,1-3H3
InChIKeyFLSZZVWHSJZXFU-UHFFFAOYSA-N
XLogP2.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.01
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

N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
CID 63301746
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
N-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260460
N-(4-bromo-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 63643232
N-methyl-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N,3-dimethyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119979065
N-methyl-N-(2-nitrophenyl)piperidin-4-amine
CID 171544363
N-(2,4-dimethylphenyl)-N-methylpyrrolidin-3-amine
CID 78989080
N,2,3-trimethyl-6-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119979084
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
N-(4-tert-butyl-2-methylphenyl)-N-methylpyrrolidin-3-amine
CID 115118753

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine (CID 114281474) is N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine is Cc1cc(N(C)C2CCNC2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine?
The InChIKey is FLSZZVWHSJZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)15(3)11-4-5-14-8-11/h6-7,11,14H,4-5,8H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine?
N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 114281474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).