N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride

C18H21ClFN3O3 — CID 119525524

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)c2ccc(F)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H20FN3O3.ClH/c1-11(2)12-3-5-13(6-4-12)16(20)10-21-18(23)15-8-7-14(19)9-17(15)22(24)25;/h3-9,11,16H,10,20H2,1-2H3,(H,21,23);1H
InChIKeyAAZAKLVLFCHGSZ-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.71
Rot. Bonds6

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride (PubChem CID 119525524) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
PubChem CID119525524
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)c2ccc(F)cc2[N+](=O)[O-])cc1.Cl
InChIInChI=1S/C18H20FN3O3.ClH/c1-11(2)12-3-5-13(6-4-12)16(20)10-21-18(23)15-8-7-14(19)9-17(15)22(24)25;/h3-9,11,16H,10,20H2,1-2H3,(H,21,23);1H
InChIKeyAAZAKLVLFCHGSZ-UHFFFAOYSA-N
XLogP3.71
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.71
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-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119526384
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4-methylbenzamide
CID 119526803
N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
N-(2-aminobutyl)-5-fluoro-2-nitrobenzamide
CID 63733638
N-(2-amino-2-phenylethyl)-2-nitrobenzamide
CID 63120393
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-fluoropyridine-4-carboxamide;dihydrochloride
CID 119525380
N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-4-fluoro-2-nitrobenzamide
CID 97309297
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-6-fluoro-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 119525306
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride (CID 119525524) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride is CC(C)c1ccc(C(N)CNC(=O)c2ccc(F)cc2[N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride?
The InChIKey is AAZAKLVLFCHGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3.ClH/c1-11(2)12-3-5-13(6-4-12)16(20)10-21-18(23)15-8-7-14(19)9-17(15)22(24)25;/h3-9,11,16H,10,20H2,1-2H3,(H,21,23);1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride has a molecular weight of 381.84 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119525524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).