N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine

C13H19N3O2 — CID 55142177

IUPACN-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
SMILESCc1cc(NC2CCN(C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)14-11-4-5-15(3)8-11/h6-7,11,14H,4-5,8H2,1-3H3
InChIKeyKGAOJEZZAKBTJV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.33
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine

N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine (PubChem CID 55142177) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
PubChem CID55142177
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
SMILESCc1cc(NC2CCN(C)C2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)14-11-4-5-15(3)8-11/h6-7,11,14H,4-5,8H2,1-3H3
InChIKeyKGAOJEZZAKBTJV-UHFFFAOYSA-N
XLogP2.33
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 ≤ 52.33
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-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(4-iodo-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 66065475
N-(2,5-dimethyl-4-nitrophenyl)-1-methylazepan-4-amine
CID 103144841
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
N-(2,4-dimethyl-5-nitrophenyl)-1-methylazepan-4-amine
CID 104757350
1-methyl-N-(2-methyl-5-nitrophenyl)piperidin-3-amine
CID 62590133
1-methyl-N-(3-methyl-4-nitrophenyl)piperidin-3-amine
CID 61211811
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
2-methyl-N-(1-methylpiperidin-4-yl)-6-nitro-1,3-benzothiazol-5-amine
CID 43450558
N-(2,5-dimethyl-4-nitrophenyl)azetidin-3-amine
CID 103144891
1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 54949774
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine (CID 55142177) is N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine is Cc1cc(NC2CCN(C)C2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine?
The InChIKey is KGAOJEZZAKBTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9-6-12(13(16(17)18)7-10(9)2)14-11-4-5-15(3)8-11/h6-7,11,14H,4-5,8H2,1-3H3.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine?
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 2.33, 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)-1-methylpyrrolidin-3-amine is sourced from PubChem (CID 55142177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).