2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide

C17H18BrN3O — CID 5206245

IUPAC2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccccc1)C(=O)NN=Cc1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c1-2-16(20-15-9-4-3-5-10-15)17(22)21-19-12-13-7-6-8-14(18)11-13/h3-12,16,20H,2H2,1H3,(H,21,22)
InChIKeyHUTRAUNSLZGFQG-UHFFFAOYSA-N
MW360.26 g/mol
LogP3.79
Rot. Bonds6

About 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide

2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide (PubChem CID 5206245) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
PubChem CID5206245
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide
SMILESCCC(Nc1ccccc1)C(=O)NN=Cc1cccc(Br)c1
InChIInChI=1S/C17H18BrN3O/c1-2-16(20-15-9-4-3-5-10-15)17(22)21-19-12-13-7-6-8-14(18)11-13/h3-12,16,20H,2H2,1H3,(H,21,22)
InChIKeyHUTRAUNSLZGFQG-UHFFFAOYSA-N
XLogP3.79
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-anilino-N-[(3,4-dimethoxyphenyl)methylideneamino]butanamide
CID 770506
2-anilino-N-[(5-bromo-2-methoxyphenyl)methylideneamino]butanamide
CID 3535801
(2S)-2-(4-bromoanilino)-N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]butanamide
CID 136861871
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360
(2R)-N-[(3-bromophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 905815
2-(4-iodoanilino)-N-[(E)-naphthalen-2-ylmethylideneamino]butanamide
CID 19579432
(2R)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-bromoanilino)butanamide
CID 6989351
2-(4-bromoanilino)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135716436
(2R)-2-(4-bromoanilino)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 136757858
2-(4-bromoanilino)-N-[(2-fluorophenyl)methylideneamino]butanamide
CID 3470743
(2R)-2-anilino-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]butanamide
CID 135764356
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-chloroanilino)butanamide
CID 4151265

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide?
The IUPAC name of 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide (CID 5206245) is 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide.
What is the SMILES notation for 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide?
The canonical SMILES for 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide is CCC(Nc1ccccc1)C(=O)NN=Cc1cccc(Br)c1.
What is the InChIKey of 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide?
The InChIKey is HUTRAUNSLZGFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-2-16(20-15-9-4-3-5-10-15)17(22)21-19-12-13-7-6-8-14(18)11-13/h3-12,16,20H,2H2,1H3,(H,21,22).
What are the key properties of 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide?
2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide has a molecular weight of 360.26 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-N-[(3-bromophenyl)methylideneamino]butanamide is sourced from PubChem (CID 5206245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).