N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide

C13H17FN2O — CID 112722669

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-3-6-15-9-13(17)16-8-11-5-4-10(2)12(14)7-11/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyWAYJPFKVXJFKKL-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.53
Rot. Bonds6

About N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide

N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide (PubChem CID 112722669) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
PubChem CID112722669
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)NCc1ccc(C)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-3-6-15-9-13(17)16-8-11-5-4-10(2)12(14)7-11/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17)
InChIKeyWAYJPFKVXJFKKL-UHFFFAOYSA-N
XLogP1.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-(methylamino)acetamide
CID 43388450
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-methoxyethylamino)acetamide
CID 112722635
N-[(4-chlorophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 78908309
1-(3-fluoro-4-methylphenyl)-2-(prop-2-enylamino)ethanone
CID 107129792
N-[(4-bromophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79285936
3-(ethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]propanamide
CID 62833982
2-[[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 43467079
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]hexanamide
CID 43471392
N-[(3-fluoro-4-methylphenyl)methyl]-2-(2-hydroxyethylsulfanyl)acetamide
CID 43394169
2-(azetidin-3-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 64616556
N-[(3-fluoro-4-methylphenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 25317177
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-hydroxypropan-2-ylsulfanyl)acetamide
CID 112695391

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide (CID 112722669) is N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)NCc1ccc(C)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide?
The InChIKey is WAYJPFKVXJFKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-3-6-15-9-13(17)16-8-11-5-4-10(2)12(14)7-11/h3-5,7,15H,1,6,8-9H2,2H3,(H,16,17).
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide?
N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide has a molecular weight of 236.29 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 112722669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).