4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide

C13H19F2N3O — CID 165405080

IUPAC4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(C[C@@H](CN)N(C)C)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-17-13(19)8-4-11(14)10(12(15)5-8)6-9(7-16)18(2)3/h4-5,9H,6-7,16H2,1-3H3,(H,17,19)/t9-/m0/s1
InChIKeyYSHQGAGNEPNZST-VIFPVBQESA-N
MW271.31 g/mol
LogP0.76
Rot. Bonds5

About 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide

4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide (PubChem CID 165405080) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide
PubChem CID165405080
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)c(C[C@@H](CN)N(C)C)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-17-13(19)8-4-11(14)10(12(15)5-8)6-9(7-16)18(2)3/h4-5,9H,6-7,16H2,1-3H3,(H,17,19)/t9-/m0/s1
InChIKeyYSHQGAGNEPNZST-VIFPVBQESA-N
XLogP0.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide?
The IUPAC name of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide (CID 165405080) is 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide is CNC(=O)c1cc(F)c(C[C@@H](CN)N(C)C)c(F)c1.
What is the InChIKey of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide?
The InChIKey is YSHQGAGNEPNZST-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-17-13(19)8-4-11(14)10(12(15)5-8)6-9(7-16)18(2)3/h4-5,9H,6-7,16H2,1-3H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide?
4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide has a molecular weight of 271.31 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-amino-2-(dimethylamino)propyl]-3,5-difluoro-N-methylbenzamide is sourced from PubChem (CID 165405080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).