2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide

C17H19FN4O3 — CID 100673050

IUPAC2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
SMILESCN(C)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N)cc1F
InChIInChI=1S/C17H19FN4O3/c1-21(2)10-12-4-3-11(7-15(12)18)9-20-17(23)14-8-13(22(24)25)5-6-16(14)19/h3-8H,9-10,19H2,1-2H3,(H,20,23)
InChIKeyOBULHUUSGORJTD-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.31
Rot. Bonds6

About 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide

2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide (PubChem CID 100673050) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
PubChem CID100673050
Molecular FormulaC17H19FN4O3
Molecular Weight346.36 g/mol
Exact Mass346.14
IUPAC Name2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
SMILESCN(C)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N)cc1F
InChIInChI=1S/C17H19FN4O3/c1-21(2)10-12-4-3-11(7-15(12)18)9-20-17(23)14-8-13(22(24)25)5-6-16(14)19/h3-8H,9-10,19H2,1-2H3,(H,20,23)
InChIKeyOBULHUUSGORJTD-UHFFFAOYSA-N
XLogP2.31
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-N-methyl-5-nitrobenzamide
CID 133411307
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide
CID 102977008
2-amino-N-(2-fluorophenyl)-N-methyl-5-nitrobenzamide
CID 62161761
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 55549057
2-(dimethylamino)-N-[(4-methylsulfonylphenyl)methyl]-5-nitrobenzamide
CID 60553619
2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-N-methyl-5-nitrobenzamide
CID 133431053

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide (CID 100673050) is 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide is CN(C)Cc1ccc(CNC(=O)c2cc([N+](=O)[O-])ccc2N)cc1F.
What is the InChIKey of 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide?
The InChIKey is OBULHUUSGORJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c1-21(2)10-12-4-3-11(7-15(12)18)9-20-17(23)14-8-13(22(24)25)5-6-16(14)19/h3-8H,9-10,19H2,1-2H3,(H,20,23).
What are the key properties of 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide?
2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide has a molecular weight of 346.36 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 100673050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).