3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide

C15H21BrN2O — CID 54785013

IUPAC3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
SMILESCCCC/C(CC)=N/NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-4-6-7-13(5-2)17-18-15(19)12-9-8-11(3)14(16)10-12/h8-10H,4-7H2,1-3H3,(H,18,19)/b17-13+
InChIKeyCHQBLYVKCGQTJR-GHRIWEEISA-N
MW325.25 g/mol
LogP4.44
Rot. Bonds6

About 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide

3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide (PubChem CID 54785013) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
PubChem CID54785013
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
SMILESCCCC/C(CC)=N/NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-4-6-7-13(5-2)17-18-15(19)12-9-8-11(3)14(16)10-12/h8-10H,4-7H2,1-3H3,(H,18,19)/b17-13+
InChIKeyCHQBLYVKCGQTJR-GHRIWEEISA-N
XLogP4.44
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.44
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

3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
CID 3260690
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
N-[(E)-hexan-2-ylideneamino]-3,4-dimethylbenzamide
CID 19685456
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
CID 922187
N-(heptan-4-ylideneamino)-4-methyl-3-nitrobenzamide
CID 4097722
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
N-[(E)-heptan-3-ylideneamino]-4-phenylmethoxybenzamide
CID 54784967
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 54777660
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135418721

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide (CID 54785013) is 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide is CCCC/C(CC)=N/NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide?
The InChIKey is CHQBLYVKCGQTJR-GHRIWEEISA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-4-6-7-13(5-2)17-18-15(19)12-9-8-11(3)14(16)10-12/h8-10H,4-7H2,1-3H3,(H,18,19)/b17-13+.
What are the key properties of 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide?
3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide has a molecular weight of 325.25 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide is sourced from PubChem (CID 54785013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).