4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide

C16H21FN2O — CID 60822103

IUPAC4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H21FN2O/c1-3-4-5-11-19(2)16(20)14-9-8-13(7-6-10-18)12-15(14)17/h8-9,12H,3-5,10-11,18H2,1-2H3
InChIKeySIJYCKPAGBDPHH-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.40
Rot. Bonds5

About 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide

4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide (PubChem CID 60822103) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
PubChem CID60822103
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide
SMILESCCCCCN(C)C(=O)c1ccc(C#CCN)cc1F
InChIInChI=1S/C16H21FN2O/c1-3-4-5-11-19(2)16(20)14-9-8-13(7-6-10-18)12-15(14)17/h8-9,12H,3-5,10-11,18H2,1-2H3
InChIKeySIJYCKPAGBDPHH-UHFFFAOYSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

4-(3-aminoprop-1-ynyl)-N-ethyl-2-fluoro-N-methylbenzamide
CID 60821854
4-(3-aminoprop-1-ynyl)-N-butyl-N-ethyl-2-fluorobenzamide
CID 60821117
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-propan-2-yloxyethyl)benzamide
CID 81044725
4-(3-aminoprop-1-ynyl)-2-fluoro-N-heptan-2-ylbenzamide
CID 61466718
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
4-(3-aminoprop-1-ynyl)-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 60820857
5-(3-aminoprop-1-ynyl)-N-butyl-2-fluorobenzamide
CID 60821115
N-butyl-N-ethyl-2-fluoro-4-(4-hydroxybut-1-ynyl)benzamide
CID 60817532
2-fluoro-5-(3-hydroxyprop-1-ynyl)-N-methyl-N-propylbenzamide
CID 54921810
5-(3-aminoprop-1-ynyl)-N,2-dimethyl-N-(2-methylbutyl)benzamide
CID 65311356
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-pentylbenzamide
CID 60817068
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(3-methylsulfanylpropyl)benzamide
CID 63961199

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide (CID 60822103) is 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide is CCCCCN(C)C(=O)c1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide?
The InChIKey is SIJYCKPAGBDPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-3-4-5-11-19(2)16(20)14-9-8-13(7-6-10-18)12-15(14)17/h8-9,12H,3-5,10-11,18H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide?
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide has a molecular weight of 276.36 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-pentylbenzamide is sourced from PubChem (CID 60822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).