3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine

C13H18N2O2 — CID 84797001

IUPAC3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine
SMILESCc1cc(CC2CCNC2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-9-5-12(7-11-3-4-14-8-11)6-10(2)13(9)15(16)17/h5-6,11,14H,3-4,7-8H2,1-2H3
InChIKeyFYOALTCXOIHUHL-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.36
Rot. Bonds3

About 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine

3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine (PubChem CID 84797001) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine
PubChem CID84797001
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine
SMILESCc1cc(CC2CCNC2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O2/c1-9-5-12(7-11-3-4-14-8-11)6-10(2)13(9)15(16)17/h5-6,11,14H,3-4,7-8H2,1-2H3
InChIKeyFYOALTCXOIHUHL-UHFFFAOYSA-N
XLogP2.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
2-bromo-6-methyl-4-(pyrrolidin-3-ylmethyl)phenol
CID 84808877
3-[(3-bromo-4-fluoro-5-methylphenyl)methyl]pyrrolidine
CID 84809637
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
(3S)-3-[(4-methoxy-3,5-dimethylphenyl)methyl]piperidine
CID 39345701
3-[(3-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 56830431
2-methoxy-6-nitro-4-(piperidin-3-ylmethyl)phenol
CID 116987625
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
3-[2-(2-methyl-4-nitrophenoxy)ethyl]pyrrolidine
CID 114796274
4-[(3-chloro-4,5-dimethylphenyl)methyl]piperidine
CID 84798985
3-[(7-nitro-1,3-benzodioxol-5-yl)methyl]piperidine
CID 116987864
2-methoxy-6-nitro-4-(piperidin-4-ylmethyl)phenol
CID 116987626

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine (CID 84797001) is 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine is Cc1cc(CC2CCNC2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine?
The InChIKey is FYOALTCXOIHUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-5-12(7-11-3-4-14-8-11)6-10(2)13(9)15(16)17/h5-6,11,14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine?
3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine has a molecular weight of 234.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 84797001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).