[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone

C19H23N3O — CID 100643229

IUPAC[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C19H23N3O/c1-13-5-7-17(14(2)11-13)21-18-8-6-15(20)12-16(18)19(23)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,20H2,1-2H3
InChIKeyKOTCPWOYRCYPRH-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.87
Rot. Bonds3

About [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100643229) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100643229
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c(C)c1
InChIInChI=1S/C19H23N3O/c1-13-5-7-17(14(2)11-13)21-18-8-6-15(20)12-16(18)19(23)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,20H2,1-2H3
InChIKeyKOTCPWOYRCYPRH-UHFFFAOYSA-N
XLogP3.87
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100645780
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
[6-(2,4-dimethylanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341708
[5-(2,4-dimethylanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225589
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133167182
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone (CID 100643229) is [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc(Nc2ccc(N)cc2C(=O)N2CCCC2)c(C)c1.
What is the InChIKey of [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KOTCPWOYRCYPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c1-13-5-7-17(14(2)11-13)21-18-8-6-15(20)12-16(18)19(23)22-9-3-4-10-22/h5-8,11-12,21H,3-4,9-10,20H2,1-2H3.
What are the key properties of [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 309.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100643229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).