N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine

C12H17N3O2 — CID 63301746

IUPACN-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
SMILESCc1ccc([N+](=O)[O-])cc1N(C)C1CCNC1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-10(15(16)17)7-12(9)14(2)11-5-6-13-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyBSJDSTUWHXPZSW-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds3

About N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine

N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine (PubChem CID 63301746) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
PubChem CID63301746
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine
SMILESCc1ccc([N+](=O)[O-])cc1N(C)C1CCNC1
InChIInChI=1S/C12H17N3O2/c1-9-3-4-10(15(16)17)7-12(9)14(2)11-5-6-13-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3
InChIKeyBSJDSTUWHXPZSW-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
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-nitrophenyl)pyrrolidin-3-amine
CID 63301700
N-methyl-N-(4-methyl-3-nitrophenyl)pyrrolidin-3-amine
CID 63301254
N-(4,5-dimethyl-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 114281474
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N,2-dimethyl-5-nitro-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119978596
N-methyl-N-(2-methyl-5-propan-2-ylphenyl)pyrrolidin-3-amine
CID 115118743
N-methyl-6-nitro-N-pyrrolidin-3-ylquinolin-2-amine
CID 63301397
3-[methyl(pyrrolidin-3-yl)amino]-4-nitrobenzonitrile
CID 113444462
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzothiazol-2-amine
CID 71641409
N-methyl-5-nitro-N-pyrrolidin-3-yl-1,3-benzoxazol-2-amine
CID 71641407
N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine?
The IUPAC name of N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine (CID 63301746) is N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine.
What is the SMILES notation for N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine?
The canonical SMILES for N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine is Cc1ccc([N+](=O)[O-])cc1N(C)C1CCNC1.
What is the InChIKey of N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine?
The InChIKey is BSJDSTUWHXPZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-3-4-10(15(16)17)7-12(9)14(2)11-5-6-13-8-11/h3-4,7,11,13H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine?
N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-methyl-5-nitrophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 63301746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).