5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide

C14H17FN2O — CID 60821115

IUPAC5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
SMILESCCCCNC(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C14H17FN2O/c1-2-3-9-17-14(18)12-10-11(5-4-8-16)6-7-13(12)15/h6-7,10H,2-3,8-9,16H2,1H3,(H,17,18)
InChIKeyFQCVRODOCSJISZ-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.67
Rot. Bonds4

About 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide

5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide (PubChem CID 60821115) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
PubChem CID60821115
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
SMILESCCCCNC(=O)c1cc(C#CCN)ccc1F
InChIInChI=1S/C14H17FN2O/c1-2-3-9-17-14(18)12-10-11(5-4-8-16)6-7-13(12)15/h6-7,10H,2-3,8-9,16H2,1H3,(H,17,18)
InChIKeyFQCVRODOCSJISZ-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-aminoprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310729
N-(4-amino-4-oxobutyl)-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 60864702
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199
5-amino-N-butyl-2-fluorobenzamide
CID 43510823
N-butyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817076
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-(3-methoxypropyl)benzamide
CID 60820953
5-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 106295376
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
5-(3-aminoprop-1-ynyl)-2-fluoro-N-[(2-methylcyclopentyl)methyl]benzamide
CID 107420316
N-(4-amino-2-methyl-4-oxobutan-2-yl)-5-(3-aminoprop-1-ynyl)-2-fluorobenzamide
CID 106098212
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide (CID 60821115) is 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide is CCCCNC(=O)c1cc(C#CCN)ccc1F.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide?
The InChIKey is FQCVRODOCSJISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-2-3-9-17-14(18)12-10-11(5-4-8-16)6-7-13(12)15/h6-7,10H,2-3,8-9,16H2,1H3,(H,17,18).
What are the key properties of 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide?
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide has a molecular weight of 248.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide is sourced from PubChem (CID 60821115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).