N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide

C17H15FN2O — CID 63211851

IUPACN-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C#CCN)cc2)ccc1F
InChIInChI=1S/C17H15FN2O/c1-12-11-14(6-9-16(12)18)17(21)20-15-7-4-13(5-8-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyLJMMWANDYHIROQ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.70
Rot. Bonds2

About N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide

N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide (PubChem CID 63211851) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
PubChem CID63211851
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC NameN-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide
SMILESCc1cc(C(=O)Nc2ccc(C#CCN)cc2)ccc1F
InChIInChI=1S/C17H15FN2O/c1-12-11-14(6-9-16(12)18)17(21)20-15-7-4-13(5-8-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21)
InChIKeyLJMMWANDYHIROQ-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 62813798
N-[4-(3-aminoprop-1-ynyl)-2-pyridinyl]-4-fluoro-3-methylbenzamide
CID 102821459
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-methylsulfanylbenzamide
CID 79214098
5-(3-aminoprop-1-ynyl)-N-(4-fluoro-3-methylphenyl)pyridine-2-carboxamide
CID 62952492
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-chloro-2-methylbenzamide
CID 82874678
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methoxybenzamide
CID 60803244
N-[4-(3-aminoprop-1-ynyl)phenyl]-2-methylbenzamide
CID 60803408
N-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]-4-chlorobenzamide
CID 60813543
N-[4-(3-aminoprop-1-ynyl)phenyl]-5-bromothiophene-3-carboxamide
CID 107963980
4-(3-aminoprop-1-ynyl)-N-(2,4-dimethylphenyl)benzamide
CID 60821609
3-(3-aminoprop-1-ynyl)-N-(3-fluoro-5-methylphenyl)benzamide
CID 79046247
N-[4-(3-aminoprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 54922392

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide?
The IUPAC name of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide (CID 63211851) is N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide.
What is the SMILES notation for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide?
The canonical SMILES for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide is Cc1cc(C(=O)Nc2ccc(C#CCN)cc2)ccc1F.
What is the InChIKey of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide?
The InChIKey is LJMMWANDYHIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c1-12-11-14(6-9-16(12)18)17(21)20-15-7-4-13(5-8-15)3-2-10-19/h4-9,11H,10,19H2,1H3,(H,20,21).
What are the key properties of N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide?
N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide has a molecular weight of 282.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminoprop-1-ynyl)phenyl]-4-fluoro-3-methylbenzamide is sourced from PubChem (CID 63211851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).