N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide

C14H17BrN2O — CID 5331229

IUPACN-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide
SMILESCCC/C(=N\NC(=O)C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-2-3-13(10-6-8-12(15)9-7-10)16-17-14(18)11-4-5-11/h6-9,11H,2-5H2,1H3,(H,17,18)/b16-13+
InChIKeyMSTCNRCQQAYWNG-DTQAZKPQSA-N
MW309.21 g/mol
LogP3.48
Rot. Bonds5

About N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide

N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide (PubChem CID 5331229) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide
PubChem CID5331229
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide
SMILESCCC/C(=N\NC(=O)C1CC1)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrN2O/c1-2-3-13(10-6-8-12(15)9-7-10)16-17-14(18)11-4-5-11/h6-9,11H,2-5H2,1H3,(H,17,18)/b16-13+
InChIKeyMSTCNRCQQAYWNG-DTQAZKPQSA-N
XLogP3.48
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide (CID 5331229) is N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide is CCC/C(=N\NC(=O)C1CC1)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide?
The InChIKey is MSTCNRCQQAYWNG-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-2-3-13(10-6-8-12(15)9-7-10)16-17-14(18)11-4-5-11/h6-9,11H,2-5H2,1H3,(H,17,18)/b16-13+.
What are the key properties of N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide?
N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide has a molecular weight of 309.21 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-bromophenyl)butylideneamino]cyclopropanecarboxamide is sourced from PubChem (CID 5331229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).