N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide

C17H15ClN2O — CID 105059815

IUPACN-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
SMILESCC(CCl)(NC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-17(12-18,15-8-3-2-4-9-15)20-16(21)14-7-5-6-13(10-14)11-19/h2-10H,12H2,1H3,(H,20,21)
InChIKeyCGTPWCBDYPZARB-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.44
Rot. Bonds4

About N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide

N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide (PubChem CID 105059815) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
PubChem CID105059815
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC NameN-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
SMILESCC(CCl)(NC(=O)c1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C17H15ClN2O/c1-17(12-18,15-8-3-2-4-9-15)20-16(21)14-7-5-6-13(10-14)11-19/h2-10H,12H2,1H3,(H,20,21)
InChIKeyCGTPWCBDYPZARB-UHFFFAOYSA-N
XLogP3.44
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide 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

3-cyano-N-(2,2-diphenylpropyl)benzamide
CID 16567575
3-cyano-N-(2-methylpentan-2-yl)benzamide
CID 49366750
4-bromo-N-(1-chloro-2-phenylpropan-2-yl)-3-methylbenzamide
CID 105059860
3-cyano-N-(3-ethylpent-1-yn-3-yl)benzamide
CID 18165823
1-tert-butyl-3-[(3-cyanobenzoyl)amino]thiourea
CID 9425663
N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
CID 115364797
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
N-(1-amino-2-cyclopropylpropan-2-yl)-3-cyanobenzamide
CID 113283477
3-cyano-N-(2-thiophen-2-ylpropan-2-yl)benzamide
CID 110870539
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyanobenzoic acid;silver
CID 88821173

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide?
The IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide (CID 105059815) is N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide.
What is the SMILES notation for N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide?
The canonical SMILES for N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide is CC(CCl)(NC(=O)c1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide?
The InChIKey is CGTPWCBDYPZARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O/c1-17(12-18,15-8-3-2-4-9-15)20-16(21)14-7-5-6-13(10-14)11-19/h2-10H,12H2,1H3,(H,20,21).
What are the key properties of N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide?
N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide is sourced from PubChem (CID 105059815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).