3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

C13H20FN3O — CID 55097599

IUPAC3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)17(3)7-6-16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyYTAIRVALLKZUDP-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.48
Rot. Bonds5

About 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide

3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (PubChem CID 55097599) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
PubChem CID55097599
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
SMILESCC(C)N(C)CCNC(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C13H20FN3O/c1-9(2)17(3)7-6-16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18)
InChIKeyYTAIRVALLKZUDP-UHFFFAOYSA-N
XLogP1.48
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 113244840
3-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide;dihydrochloride
CID 119874425
5-amino-2-bromo-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62815101
2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]pyridine-4-carboxamide
CID 62641304
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 62641767
3-amino-N-[2-(dimethylamino)-2-oxoethyl]-4-fluorobenzamide
CID 43437028
3-amino-N-(2,3-dimethylbutyl)-4-fluorobenzamide
CID 64568397
3-amino-N-[3-[ethyl(methylsulfonyl)amino]propyl]-4-fluorobenzamide
CID 61139821
N-[2-[acetyl(propan-2-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113052022
3-amino-4-fluoro-N-octylbenzamide
CID 115565836
5-amino-2,4-dimethyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 102705513
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 82945495

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide (CID 55097599) is 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is CC(C)N(C)CCNC(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
The InChIKey is YTAIRVALLKZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-9(2)17(3)7-6-16-13(18)10-4-5-11(14)12(15)8-10/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,18).
What are the key properties of 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide?
3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide has a molecular weight of 253.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 55097599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).