N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride

C12H18ClN3O3 — CID 119628423

IUPACN-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
SMILESCc1cc(C(=O)NCC(C)(C)N)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-8-6-9(4-5-10(8)15(17)18)11(16)14-7-12(2,3)13;/h4-6H,7,13H2,1-3H3,(H,14,16);1H
InChIKeyAUUMEZJQQJASLB-UHFFFAOYSA-N
MW287.75 g/mol
LogP1.79
Rot. Bonds4

About N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride

N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride (PubChem CID 119628423) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
PubChem CID119628423
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC NameN-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
SMILESCc1cc(C(=O)NCC(C)(C)N)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-8-6-9(4-5-10(8)15(17)18)11(16)14-7-12(2,3)13;/h4-6H,7,13H2,1-3H3,(H,14,16);1H
InChIKeyAUUMEZJQQJASLB-UHFFFAOYSA-N
XLogP1.79
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 51.79
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-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
N-[2-(4-tert-butylanilino)-2-oxoethyl]-3-methyl-4-nitrobenzamide
CID 112768467

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride?
The IUPAC name of N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride (CID 119628423) is N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride is Cc1cc(C(=O)NCC(C)(C)N)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride?
The InChIKey is AUUMEZJQQJASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-8-6-9(4-5-10(8)15(17)18)11(16)14-7-12(2,3)13;/h4-6H,7,13H2,1-3H3,(H,14,16);1H.
What are the key properties of N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride?
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119628423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).