2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone

C17H26N2O — CID 99698262

IUPAC2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)C[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)12-15-5-4-10-19(15)16(20)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12,18H2,1-3H3/t15-/m0/s1
InChIKeyOLQWWENLJJXLTQ-HNNXBMFYSA-N
MW274.41 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone

2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone (PubChem CID 99698262) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone
PubChem CID99698262
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone
SMILESCC(C)(C)C[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C17H26N2O/c1-17(2,3)12-15-5-4-10-19(15)16(20)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12,18H2,1-3H3/t15-/m0/s1
InChIKeyOLQWWENLJJXLTQ-HNNXBMFYSA-N
XLogP3.24
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone (CID 99698262) is 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone is CC(C)(C)C[C@@H]1CCCN1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone?
The InChIKey is OLQWWENLJJXLTQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2,3)12-15-5-4-10-19(15)16(20)11-13-6-8-14(18)9-7-13/h6-9,15H,4-5,10-12,18H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone?
2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone has a molecular weight of 274.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-[(2S)-2-(2,2-dimethylpropyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99698262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).