3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide

C14H19BrN2O — CID 3260690

IUPAC3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
SMILESCCCCC(C)=NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-4-5-6-11(3)16-17-14(18)12-8-7-10(2)13(15)9-12/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKUXKQIAQHSOTJM-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.05
Rot. Bonds5

About 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide

3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide (PubChem CID 3260690) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
PubChem CID3260690
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide
SMILESCCCCC(C)=NNC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C14H19BrN2O/c1-4-5-6-11(3)16-17-14(18)12-8-7-10(2)13(15)9-12/h7-9H,4-6H2,1-3H3,(H,17,18)
InChIKeyKUXKQIAQHSOTJM-UHFFFAOYSA-N
XLogP4.05
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.05
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'}

Analyze 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-hexan-2-ylideneamino]-3,4-dimethylbenzamide
CID 19685456
3-bromo-N-[(E)-heptan-3-ylideneamino]-4-methylbenzamide
CID 54785013
N-(hexan-2-ylideneamino)-3-methylbenzamide
CID 5109597
3-bromo-N-(3,3-dimethylbutan-2-ylideneamino)-4-methylbenzamide
CID 922187
4-acetamido-N-[(Z)-hexan-2-ylideneamino]benzamide
CID 6134713
N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]pentanamide
CID 2224963
4-(hexan-2-ylideneamino)-N-hydroxy-3-methylbenzamide
CID 143880188
N-[(E)-heptan-2-ylideneamino]-4-phenylbenzamide
CID 54784798
3-bromo-N-[(Z)-1-(3-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 54777660
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
3-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 135418721
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide (CID 3260690) is 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide is CCCCC(C)=NNC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide?
The InChIKey is KUXKQIAQHSOTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-4-5-6-11(3)16-17-14(18)12-8-7-10(2)13(15)9-12/h7-9H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide?
3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide has a molecular weight of 311.22 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(hexan-2-ylideneamino)-4-methylbenzamide is sourced from PubChem (CID 3260690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).