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

C12H16FN3O3 — CID 60876212

IUPACN-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
SMILESCN(C)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-15(2)7-3-6-14-12(17)10-8-9(13)4-5-11(10)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyKPITXPSBBOBIDV-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.42
Rot. Bonds6

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

N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide (PubChem CID 60876212) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
PubChem CID60876212
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC NameN-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide
SMILESCN(C)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16FN3O3/c1-15(2)7-3-6-14-12(17)10-8-9(13)4-5-11(10)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17)
InChIKeyKPITXPSBBOBIDV-UHFFFAOYSA-N
XLogP1.42
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-(4-amino-4-oxobutyl)-5-fluoro-2-nitrobenzamide
CID 60875259
5-fluoro-2-nitro-N-pent-4-ynylbenzamide
CID 113245104
5-fluoro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119502800
N-(3-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 62667750
N-(2-ethoxyethyl)-5-fluoro-2-nitrobenzamide
CID 60877547
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109
N-(2-cyclobutylethyl)-5-fluoro-2-nitrobenzamide
CID 115687037
N-[2-(dimethylamino)ethyl]-5-(ethylamino)-2-nitrobenzamide
CID 62171493
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide (CID 60876212) is N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide is CN(C)CCCNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide?
The InChIKey is KPITXPSBBOBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-15(2)7-3-6-14-12(17)10-8-9(13)4-5-11(10)16(18)19/h4-5,8H,3,6-7H2,1-2H3,(H,14,17).
What are the key properties of N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide?
N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide has a molecular weight of 269.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 60876212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).