4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide

C13H20FN3O — CID 28583705

IUPAC4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
SMILESCN(C)CCCNCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H20FN3O/c1-17(2)7-3-6-16-9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeyJAAQQJAHMVHAHY-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.97
Rot. Bonds7

About 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide

4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide (PubChem CID 28583705) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
PubChem CID28583705
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide
SMILESCN(C)CCCNCc1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H20FN3O/c1-17(2)7-3-6-16-9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,18)
InChIKeyJAAQQJAHMVHAHY-UHFFFAOYSA-N
XLogP0.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzamide
CID 106310179
3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-fluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzamide
CID 79357949
3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
4-[[[2-(ethylamino)-2-oxoethyl]amino]methyl]-3-fluorobenzamide
CID 43566993
4-[(tert-butylamino)methyl]-3-fluorobenzamide
CID 28586612
3-fluoro-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzamide
CID 114515450
4-[(5-hydroxypentylamino)methyl]-3-methylbenzamide
CID 107317528
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide (CID 28583705) is 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide is CN(C)CCCNCc1ccc(C(N)=O)cc1F.
What is the InChIKey of 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide?
The InChIKey is JAAQQJAHMVHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-17(2)7-3-6-16-9-11-5-4-10(13(15)18)8-12(11)14/h4-5,8,16H,3,6-7,9H2,1-2H3,(H2,15,18).
What are the key properties of 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide?
4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide has a molecular weight of 253.32 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)propylamino]methyl]-3-fluorobenzamide is sourced from PubChem (CID 28583705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).