2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide

C13H17BrN2O — CID 9016507

IUPAC2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-4-9(2)10(3)15-16-13(17)11-7-5-6-8-12(11)14/h5-9H,4H2,1-3H3,(H,16,17)/b15-10-/t9-/m0/s1
InChIKeySSIGFSPVIRLPRO-KOUBLQELSA-N
MW297.20 g/mol
LogP3.60
Rot. Bonds4

About 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide

2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide (PubChem CID 9016507) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
PubChem CID9016507
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
SMILESCC[C@H](C)/C(C)=N\NC(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-4-9(2)10(3)15-16-13(17)11-7-5-6-8-12(11)14/h5-9H,4H2,1-3H3,(H,16,17)/b15-10-/t9-/m0/s1
InChIKeySSIGFSPVIRLPRO-KOUBLQELSA-N
XLogP3.60
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.60
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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Related Compounds

2-hydroxy-N-[(Z)-[(3R)-3-methylpentan-2-ylidene]amino]benzamide
CID 9077909
N-[3-benzylsulfanyl-1-[(2E)-2-(3-methylpentan-2-ylidene)hydrazinyl]-1-oxopropan-2-yl]-2-bromobenzamide
CID 171979203
N-(3-methylpentan-2-ylideneamino)quinoline-8-carboxamide
CID 91942826
2-bromo-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 4307399
5-chloro-2-hydroxy-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide
CID 9297750
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 7392702
2-bromo-N-[1-(4-methylphenyl)propylideneamino]benzamide
CID 3635531
2-bromo-N-[(E)-[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]benzamide
CID 171980942
2-bromo-N-(butan-2-ylcarbamothioyl)benzamide
CID 17137468
3-methyl-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-1-benzofuran-2-carboxamide
CID 9464531
2-bromo-N-[(Z)-[(1R)-1-morpholin-4-yl-1-phenylpropan-2-ylidene]amino]benzamide
CID 9194746
2-bromo-N-[(Z)-4-[4-(difluoromethoxy)phenyl]butan-2-ylideneamino]benzamide
CID 9016538

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide (CID 9016507) is 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide is CC[C@H](C)/C(C)=N\NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
The InChIKey is SSIGFSPVIRLPRO-KOUBLQELSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-4-9(2)10(3)15-16-13(17)11-7-5-6-8-12(11)14/h5-9H,4H2,1-3H3,(H,16,17)/b15-10-/t9-/m0/s1.
What are the key properties of 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide?
2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide has a molecular weight of 297.20 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]benzamide is sourced from PubChem (CID 9016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).