N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride

C11H16ClN3O3 — CID 120509207

IUPACN-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)CN.Cl
InChIInChI=1S/C11H15N3O3.ClH/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-8(2)6-12;/h3-5,8H,6,12H2,1-2H3,(H,13,15);1H/t8-;/m0./s1
InChIKeyWAPIJJMOFSPYKX-QRPNPIFTSA-N
MW273.72 g/mol
LogP1.40
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride

N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride (PubChem CID 120509207) has the molecular formula C11H16ClN3O3 and a molecular weight of 273.72 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
PubChem CID120509207
Molecular FormulaC11H16ClN3O3
Molecular Weight273.72 g/mol
Exact Mass273.09
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)CN.Cl
InChIInChI=1S/C11H15N3O3.ClH/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-8(2)6-12;/h3-5,8H,6,12H2,1-2H3,(H,13,15);1H/t8-;/m0./s1
InChIKeyWAPIJJMOFSPYKX-QRPNPIFTSA-N
XLogP1.40
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.40
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

2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
2-amino-N-(4-methoxybutan-2-yl)-5-nitrobenzamide
CID 64605955
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzamide
CID 64643080
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
CID 106355623
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride (CID 120509207) is N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride is Cc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)CN.Cl.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride?
The InChIKey is WAPIJJMOFSPYKX-QRPNPIFTSA-N. The full InChI is InChI=1S/C11H15N3O3.ClH/c1-7-3-4-9(14(16)17)5-10(7)11(15)13-8(2)6-12;/h3-5,8H,6,12H2,1-2H3,(H,13,15);1H/t8-;/m0./s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride?
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride is sourced from PubChem (CID 120509207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).