[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

C21H26N2O2 — CID 166697746

IUPAC[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Cc1cccc(N)c1
InChIInChI=1S/C21H26N2O2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13,22H2,1-3H3
InChIKeyOBJYOCQDOZVAQM-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.22
Rot. Bonds4

About [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone

[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (PubChem CID 166697746) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
PubChem CID166697746
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Cc1cccc(N)c1
InChIInChI=1S/C21H26N2O2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13,22H2,1-3H3
InChIKeyOBJYOCQDOZVAQM-UHFFFAOYSA-N
XLogP3.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.22
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-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The IUPAC name of [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone (CID 166697746) is [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone.
What is the SMILES notation for [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The canonical SMILES for [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Cc1cccc(N)c1.
What is the InChIKey of [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
The InChIKey is OBJYOCQDOZVAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-7-8-15(2)19(9-14)21(24)23-12-17(20(13-23)25-3)10-16-5-4-6-18(22)11-16/h4-9,11,17,20H,10,12-13,22H2,1-3H3.
What are the key properties of [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone?
[3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone has a molecular weight of 338.45 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-aminophenyl)methyl]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone is sourced from PubChem (CID 166697746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).