N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide

C13H18FN3O4 — CID 103839887

IUPACN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4/c1-13(19,8-16(2)3)7-15-12(18)10-6-9(14)4-5-11(10)17(20)21/h4-6,19H,7-8H2,1-3H3,(H,15,18)
InChIKeySEBMAGQWTWFJCB-UHFFFAOYSA-N
MW299.30 g/mol
LogP0.78
Rot. Bonds6

About N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide

N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide (PubChem CID 103839887) has the molecular formula C13H18FN3O4 and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
PubChem CID103839887
Molecular FormulaC13H18FN3O4
Molecular Weight299.30 g/mol
Exact Mass299.13
IUPAC NameN-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
SMILESCN(C)CC(C)(O)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18FN3O4/c1-13(19,8-16(2)3)7-15-12(18)10-6-9(14)4-5-11(10)17(20)21/h4-6,19H,7-8H2,1-3H3,(H,15,18)
InChIKeySEBMAGQWTWFJCB-UHFFFAOYSA-N
XLogP0.78
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
CID 60876212
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
CID 106144371
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
N-(1-bromo-2-methylpropan-2-yl)-5-fluoro-N-methyl-2-nitrobenzamide
CID 113476624
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
4,5-difluoro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107214
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-fluoro-5-methylbenzamide
CID 103839903
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoropyridine-3-carboxamide
CID 103940270

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide (CID 103839887) is N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide is CN(C)CC(C)(O)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide?
The InChIKey is SEBMAGQWTWFJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O4/c1-13(19,8-16(2)3)7-15-12(18)10-6-9(14)4-5-11(10)17(20)21/h4-6,19H,7-8H2,1-3H3,(H,15,18).
What are the key properties of N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide?
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide has a molecular weight of 299.30 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 103839887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).