3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide

C12H17F2N3O2 — CID 106167628

IUPAC3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCC(F)(F)CO)c(N)c1
InChIInChI=1S/C12H17F2N3O2/c1-17(2)11(19)8-3-4-10(9(15)5-8)16-6-12(13,14)7-18/h3-5,16,18H,6-7,15H2,1-2H3
InChIKeyWOYOURUMZXMLLC-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.01
Rot. Bonds5

About 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide

3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide (PubChem CID 106167628) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide
PubChem CID106167628
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC Name3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NCC(F)(F)CO)c(N)c1
InChIInChI=1S/C12H17F2N3O2/c1-17(2)11(19)8-3-4-10(9(15)5-8)16-6-12(13,14)7-18/h3-5,16,18H,6-7,15H2,1-2H3
InChIKeyWOYOURUMZXMLLC-UHFFFAOYSA-N
XLogP1.01
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 82989662
4-amino-3-[(2,3-dihydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 66169478
3-amino-4-[(3-hydroxy-2-methylpropyl)amino]-N,N-dimethylbenzamide
CID 82992028
4-(2-acetamidoethylamino)-3-amino-N,N-dimethylbenzamide
CID 82989637
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 107151012
3-amino-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzamide
CID 82991043
3-amino-4-[(2-ethyl-4-hydroxybutyl)amino]-N,N-dimethylbenzamide
CID 82991324
3-amino-4-[(4-chlorophenyl)methylamino]-N,N-dimethylbenzamide
CID 82991282
3-amino-N,N-dimethyl-4-[(2-methylphenyl)methylamino]benzamide
CID 82992007
3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
3-amino-4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-N,N-dimethylbenzamide
CID 82992240
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide (CID 106167628) is 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NCC(F)(F)CO)c(N)c1.
What is the InChIKey of 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide?
The InChIKey is WOYOURUMZXMLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-17(2)11(19)8-3-4-10(9(15)5-8)16-6-12(13,14)7-18/h3-5,16,18H,6-7,15H2,1-2H3.
What are the key properties of 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide?
3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide has a molecular weight of 273.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2,2-difluoro-3-hydroxypropyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 106167628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).