N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide

C17H18ClNO2 — CID 114302259

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCc1cccc(CCl)c1
InChIInChI=1S/C17H18ClNO2/c18-12-14-5-4-6-15(11-14)13-19-17(20)9-10-21-16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,19,20)
InChIKeyZLMGFSXYUIYDJC-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.51
Rot. Bonds7

About N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide

N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide (PubChem CID 114302259) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
PubChem CID114302259
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCc1cccc(CCl)c1
InChIInChI=1S/C17H18ClNO2/c18-12-14-5-4-6-15(11-14)13-19-17(20)9-10-21-16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,19,20)
InChIKeyZLMGFSXYUIYDJC-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-3-phenoxypropanamide
CID 62499937
N-[[3-(chloromethyl)phenyl]methyl]-3-(2,2-difluoroethoxy)propanamide
CID 103212385
N-benzyl-3-(4-methoxyphenoxy)propanamide
CID 974838
3-[3-(chloromethyl)phenoxy]propanoic acid
CID 54044579
N-[(4-methoxyphenyl)methyl]-3-phenoxypropanamide
CID 26365331
N-[2-(3-chlorophenyl)ethyl]-3-phenoxypropanamide
CID 113098409
N-[[3-(chloromethyl)phenyl]methyl]octanamide
CID 114302418
N-[(2-fluorophenyl)methyl]-3-phenoxypropanamide
CID 110755454
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]butanamide
CID 107216596
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
3-amino-N-[[3-(2-methoxyethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119289322
N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-chlorophenoxy)propanamide
CID 60621030

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide (CID 114302259) is N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)NCc1cccc(CCl)c1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide?
The InChIKey is ZLMGFSXYUIYDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-12-14-5-4-6-15(11-14)13-19-17(20)9-10-21-16-7-2-1-3-8-16/h1-8,11H,9-10,12-13H2,(H,19,20).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide?
N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide has a molecular weight of 303.79 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3-phenoxypropanamide is sourced from PubChem (CID 114302259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).