N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride

C14H21ClFN3O3 — CID 119599327

IUPACN-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O3.ClH/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(15)4-5-12(11)18(20)21;/h4-6,9H,7-8,16H2,1-3H3,(H,17,19);1H
InChIKeyPAFIKCGQXNEXFC-UHFFFAOYSA-N
MW333.79 g/mol
LogP2.65
Rot. Bonds6

About N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride

N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride (PubChem CID 119599327) has the molecular formula C14H21ClFN3O3 and a molecular weight of 333.79 g/mol. Its IUPAC name is N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
PubChem CID119599327
Molecular FormulaC14H21ClFN3O3
Molecular Weight333.79 g/mol
Exact Mass333.13
IUPAC NameN-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
SMILESCC(C)CC(C)(CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C14H20FN3O3.ClH/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(15)4-5-12(11)18(20)21;/h4-6,9H,7-8,16H2,1-3H3,(H,17,19);1H
InChIKeyPAFIKCGQXNEXFC-UHFFFAOYSA-N
XLogP2.65
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-amino-2,4-dimethylpentan-2-yl)-2-chloro-4-fluorobenzamide;hydrochloride
CID 119600052
N-(1-amino-2-cyclopropylpropan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119574662
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-4-fluorobenzamide
CID 81486385
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
CID 119598454
N-(1-amino-2,4-dimethylpentan-2-yl)-4-fluorobenzamide;hydrochloride
CID 119599305
2-N-(4-fluoro-2-nitrophenyl)-2,4-dimethylpentane-1,2-diamine
CID 115310095
N-[(2S)-1-aminopropan-2-yl]-5-fluoro-2-nitrobenzamide
CID 120505682
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
CID 115309751
N-(1-amino-2,4-dimethylpentan-2-yl)-3,5-difluorobenzamide;hydrochloride
CID 119597433
N-(1-amino-2,4-dimethylpentan-2-yl)-7-fluoro-2-methylquinoline-3-carboxamide
CID 119598659
N-(2-cyanobutan-2-yl)-5-fluoro-2-nitrobenzamide
CID 61119021
N-(1-amino-2,4-dimethylpentan-2-yl)-4,5-difluoro-2-iodobenzamide;hydrochloride
CID 119598136

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride (CID 119599327) is N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride is CC(C)CC(C)(CN)NC(=O)c1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride?
The InChIKey is PAFIKCGQXNEXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3.ClH/c1-9(2)7-14(3,8-16)17-13(19)11-6-10(15)4-5-12(11)18(20)21;/h4-6,9H,7-8,16H2,1-3H3,(H,17,19);1H.
What are the key properties of N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride?
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride has a molecular weight of 333.79 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119599327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).