3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline

C15H24N2O — CID 79182339

IUPAC3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN1CC(C)C(C)C1
InChIInChI=1S/C15H24N2O/c1-4-18-15-6-5-14(16)7-13(15)10-17-8-11(2)12(3)9-17/h5-7,11-12H,4,8-10,16H2,1-3H3
InChIKeyAXQDKIYNQWMGOI-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.76
Rot. Bonds4

About 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline

3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline (PubChem CID 79182339) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline.

Molecular Properties

Compound Name3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline
PubChem CID79182339
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CN1CC(C)C(C)C1
InChIInChI=1S/C15H24N2O/c1-4-18-15-6-5-14(16)7-13(15)10-17-8-11(2)12(3)9-17/h5-7,11-12H,4,8-10,16H2,1-3H3
InChIKeyAXQDKIYNQWMGOI-UHFFFAOYSA-N
XLogP2.76
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline?
The IUPAC name of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline (CID 79182339) is 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline.
What is the SMILES notation for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline?
The canonical SMILES for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline is CCOc1ccc(N)cc1CN1CC(C)C(C)C1.
What is the InChIKey of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline?
The InChIKey is AXQDKIYNQWMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-4-18-15-6-5-14(16)7-13(15)10-17-8-11(2)12(3)9-17/h5-7,11-12H,4,8-10,16H2,1-3H3.
What are the key properties of 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline?
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline has a molecular weight of 248.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-4-ethoxyaniline is sourced from PubChem (CID 79182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).