3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide

C18H20ClNO — CID 43346663

IUPAC3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
SMILESCC(C)C(NC(=O)c1cccc(CCl)c1)c1ccccc1
InChIInChI=1S/C18H20ClNO/c1-13(2)17(15-8-4-3-5-9-15)20-18(21)16-10-6-7-14(11-16)12-19/h3-11,13,17H,12H2,1-2H3,(H,20,21)
InChIKeyKTIHFVMIUPLCEA-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.55
Rot. Bonds5

About 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide

3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide (PubChem CID 43346663) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
PubChem CID43346663
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide
SMILESCC(C)C(NC(=O)c1cccc(CCl)c1)c1ccccc1
InChIInChI=1S/C18H20ClNO/c1-13(2)17(15-8-4-3-5-9-15)20-18(21)16-10-6-7-14(11-16)12-19/h3-11,13,17H,12H2,1-2H3,(H,20,21)
InChIKeyKTIHFVMIUPLCEA-UHFFFAOYSA-N
XLogP4.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide 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-(chloromethyl)-N-(3,3-dimethylbutan-2-yl)benzamide
CID 104827955
3-(chloromethyl)-N-pentan-2-ylbenzamide
CID 43156329
3-(chloromethyl)-N-[(1R)-1-pyridin-3-ylethyl]benzamide
CID 81403974
3-(chloromethyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]benzamide
CID 43578897
4-chloro-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050596
3-(chloromethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 43470617
N-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-3-(methylsulfonylmethyl)benzamide
CID 34081623
N-[(1S)-2-methyl-1-phenylpropyl]-4-phenylbenzamide
CID 6594177
4-methyl-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050629
3-(chloromethyl)-N-[(1R)-1-thiophen-2-ylethyl]benzamide
CID 81408549
3-(chloromethyl)-N-[2-(dimethylamino)propyl]benzamide
CID 54912956
3-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 43704006

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide?
The IUPAC name of 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide (CID 43346663) is 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide?
The canonical SMILES for 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide is CC(C)C(NC(=O)c1cccc(CCl)c1)c1ccccc1.
What is the InChIKey of 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide?
The InChIKey is KTIHFVMIUPLCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-13(2)17(15-8-4-3-5-9-15)20-18(21)16-10-6-7-14(11-16)12-19/h3-11,13,17H,12H2,1-2H3,(H,20,21).
What are the key properties of 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide?
3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide has a molecular weight of 301.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2-methyl-1-phenylpropyl)benzamide is sourced from PubChem (CID 43346663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).