1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine

C15H25N3O2S — CID 63168569

IUPAC1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(S(=O)(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C15H25N3O2S/c1-3-17(4-2)15-9-10-18(11-15)21(19,20)12-13-5-7-14(16)8-6-13/h5-8,15H,3-4,9-12,16H2,1-2H3
InChIKeyHGHCQGNKEAMGMG-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.51
Rot. Bonds6

About 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine

1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 63168569) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
PubChem CID63168569
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(S(=O)(=O)Cc2ccc(N)cc2)C1
InChIInChI=1S/C15H25N3O2S/c1-3-17(4-2)15-9-10-18(11-15)21(19,20)12-13-5-7-14(16)8-6-13/h5-8,15H,3-4,9-12,16H2,1-2H3
InChIKeyHGHCQGNKEAMGMG-UHFFFAOYSA-N
XLogP1.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine (CID 63168569) is 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(S(=O)(=O)Cc2ccc(N)cc2)C1.
What is the InChIKey of 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is HGHCQGNKEAMGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-3-17(4-2)15-9-10-18(11-15)21(19,20)12-13-5-7-14(16)8-6-13/h5-8,15H,3-4,9-12,16H2,1-2H3.
What are the key properties of 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine?
1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 311.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methylsulfonyl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 63168569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).