[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone

C17H18BrN3O — CID 100645780

IUPAC[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(Nc2cccc(Br)c2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H18BrN3O/c18-12-4-3-5-14(10-12)20-16-7-6-13(19)11-15(16)17(22)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,19H2
InChIKeyTURTUCIBEQJCCG-UHFFFAOYSA-N
MW360.25 g/mol
LogP4.01
Rot. Bonds3

About [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100645780) has the molecular formula C17H18BrN3O and a molecular weight of 360.25 g/mol. Its IUPAC name is [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100645780
Molecular FormulaC17H18BrN3O
Molecular Weight360.25 g/mol
Exact Mass359.06
IUPAC Name[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(Nc2cccc(Br)c2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H18BrN3O/c18-12-4-3-5-14(10-12)20-16-7-6-13(19)11-15(16)17(22)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,19H2
InChIKeyTURTUCIBEQJCCG-UHFFFAOYSA-N
XLogP4.01
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.01
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-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
1-N-(3-bromophenyl)-2-iodobenzene-1,4-diamine
CID 66094560
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718
[5-(3-bromoanilino)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225656
azepan-1-yl-[2-(3-bromoanilino)pyrimidin-5-yl]methanone
CID 109264922
[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
(2-anilinophenyl)-(azepan-1-yl)methanone
CID 25352843
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone (CID 100645780) is [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc(Nc2cccc(Br)c2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TURTUCIBEQJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c18-12-4-3-5-14(10-12)20-16-7-6-13(19)11-15(16)17(22)21-8-1-2-9-21/h3-7,10-11,20H,1-2,8-9,19H2.
What are the key properties of [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.25 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).