N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide

C11H15N3O3 — CID 120507141

IUPACN-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6,12H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyBFKNEQZPMIQUCW-QMMMGPOBSA-N
MW237.26 g/mol
LogP0.98
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide

N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide (PubChem CID 120507141) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
PubChem CID120507141
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N[C@@H](C)CN)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6,12H2,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyBFKNEQZPMIQUCW-QMMMGPOBSA-N
XLogP0.98
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.98
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'}

Analyze N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
CID 80696935
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-(1-aminopropan-2-yl)-2,3-dimethylbenzamide
CID 63731328
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 86992604
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide (CID 120507141) is N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)N[C@@H](C)CN)c1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide?
The InChIKey is BFKNEQZPMIQUCW-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-7-4-3-5-9(10(7)14(16)17)11(15)13-8(2)6-12/h3-5,8H,6,12H2,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide?
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide has a molecular weight of 237.26 g/mol, XLogP of 0.98, 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]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 120507141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).