3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide

C14H21FN2O — CID 64570943

IUPAC3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
SMILESCC(C)C(C)CNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H21FN2O/c1-9(2)10(3)7-17-8-12-6-11(14(16)18)4-5-13(12)15/h4-6,9-10,17H,7-8H2,1-3H3,(H2,16,18)
InChIKeyXJXJGSIENJKNTE-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.31
Rot. Bonds6

About 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide

3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide (PubChem CID 64570943) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
PubChem CID64570943
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide
SMILESCC(C)C(C)CNCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C14H21FN2O/c1-9(2)10(3)7-17-8-12-6-11(14(16)18)4-5-13(12)15/h4-6,9-10,17H,7-8H2,1-3H3,(H2,16,18)
InChIKeyXJXJGSIENJKNTE-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(2-methylsulfinylpropylamino)methyl]benzamide
CID 113484065
3-[(2-ethoxypropylamino)methyl]-4-fluorobenzamide
CID 113477255
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzamide
CID 43567882
4-fluoro-3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzamide
CID 79249549
4-fluoro-3-[(4-hydroxypentylamino)methyl]benzamide
CID 106131097
4-fluoro-3-[(2-methoxyethylamino)methyl]benzamide
CID 28565646
4-[(2-cyclopropylpropylamino)methyl]-3-fluorobenzamide
CID 113475198
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-[(but-3-yn-2-ylamino)methyl]-4-fluorobenzamide
CID 114416954
4-fluoro-3-[(pentan-2-ylamino)methyl]benzamide
CID 43199111
4-fluoro-3-[(1-methoxypropan-2-ylamino)methyl]benzamide
CID 43199134

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide?
The IUPAC name of 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide (CID 64570943) is 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide is CC(C)C(C)CNCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide?
The InChIKey is XJXJGSIENJKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-9(2)10(3)7-17-8-12-6-11(14(16)18)4-5-13(12)15/h4-6,9-10,17H,7-8H2,1-3H3,(H2,16,18).
What are the key properties of 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide?
3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide has a molecular weight of 252.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylbutylamino)methyl]-4-fluorobenzamide is sourced from PubChem (CID 64570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).