1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine

C13H19N3O2 — CID 54949774

IUPAC1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(CNC2CCN(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-3-4-11(7-13(10)16(17)18)8-14-12-5-6-15(2)9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyHJMSOFNXZSTDMJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.70
Rot. Bonds4

About 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine

1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine (PubChem CID 54949774) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
PubChem CID54949774
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
SMILESCc1ccc(CNC2CCN(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2/c1-10-3-4-11(7-13(10)16(17)18)8-14-12-5-6-15(2)9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3
InChIKeyHJMSOFNXZSTDMJ-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
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

1-ethyl-N-[(4-methyl-3-nitrophenyl)methyl]piperidin-3-amine
CID 61169013
N-[(4-methyl-3-nitrophenyl)methyl]thiolan-3-amine
CID 103701518
N-[(3,4-dimethylphenyl)methyl]-1-methylpiperidin-3-amine
CID 61211231
1-methyl-N-(4-methyl-3-nitrophenyl)piperidin-3-amine
CID 62912816
N-[(4-chloro-3-nitrophenyl)methyl]-1-cyclopropylpyrrolidin-3-amine
CID 78942716
N-[(3-chloro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 106816236
N-(4,5-dimethyl-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 55142177
2-methoxy-N-[(4-methyl-3-nitrophenyl)methyl]cyclopentan-1-amine
CID 62087311
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
CID 55049267
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
2-methoxy-5-[[(1-methylpyrrolidin-3-yl)amino]methyl]phenol
CID 54950208
1-cyclopentyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanol
CID 111425363

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine (CID 54949774) is 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine is Cc1ccc(CNC2CCN(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
The InChIKey is HJMSOFNXZSTDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10-3-4-11(7-13(10)16(17)18)8-14-12-5-6-15(2)9-12/h3-4,7,12,14H,5-6,8-9H2,1-2H3.
What are the key properties of 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine?
1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 54949774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).