3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide

C16H16BrFN2O — CID 107272903

IUPAC3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide
SMILESNc1ccccc1CCC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C16H16BrFN2O/c17-14-7-6-13(18)9-12(14)10-20-16(21)8-5-11-3-1-2-4-15(11)19/h1-4,6-7,9H,5,8,10,19H2,(H,20,21)
InChIKeyZRKXQKFILAYNDH-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.42
Rot. Bonds5

About 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide

3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide (PubChem CID 107272903) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide
PubChem CID107272903
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide
SMILESNc1ccccc1CCC(=O)NCc1cc(F)ccc1Br
InChIInChI=1S/C16H16BrFN2O/c17-14-7-6-13(18)9-12(14)10-20-16(21)8-5-11-3-1-2-4-15(11)19/h1-4,6-7,9H,5,8,10,19H2,(H,20,21)
InChIKeyZRKXQKFILAYNDH-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenoxy)-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 61140407
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N-(3-amino-3-oxopropyl)-3-(2-bromo-5-fluorophenyl)propanamide
CID 86788556
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
2-(2-aminophenyl)-N-(2-bromo-5-fluorophenyl)acetamide
CID 103832912
3-(2-aminophenyl)-N-(2,4-difluorophenyl)propanamide
CID 28714073
2-amino-N-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 54902515
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
3-(2-aminophenyl)-N-[2-(carbamoylamino)ethyl]propanamide
CID 83114772
N-[(2-bromo-5-fluorophenyl)methyl]-3-(cyclopropylamino)propanamide
CID 54902470

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide (CID 107272903) is 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide is Nc1ccccc1CCC(=O)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide?
The InChIKey is ZRKXQKFILAYNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c17-14-7-6-13(18)9-12(14)10-20-16(21)8-5-11-3-1-2-4-15(11)19/h1-4,6-7,9H,5,8,10,19H2,(H,20,21).
What are the key properties of 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide?
3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide has a molecular weight of 351.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[(2-bromo-5-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 107272903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).