N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide

C12H17N3O3 — CID 65193829

IUPACN-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(CN)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyRDXYGKSOXQMVRO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.37
Rot. Bonds5

About N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide

N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide (PubChem CID 65193829) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
PubChem CID65193829
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(CN)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H17N3O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyRDXYGKSOXQMVRO-UHFFFAOYSA-N
XLogP1.37
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.37
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-(1-aminobutan-2-yl)-3-methyl-4-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-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
3-methyl-4-nitro-N-pent-1-yn-3-ylbenzamide
CID 103579207
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
methyl 3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 43405679
methyl (2S)-3-hydroxy-2-[(3-methyl-4-nitrobenzoyl)amino]propanoate
CID 67549024
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
N-(4-bromo-1-methoxybutan-2-yl)-3-methyl-4-nitrobenzamide
CID 106156275
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide (CID 65193829) is N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide is CCC(CN)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is RDXYGKSOXQMVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-10(7-13)14-12(16)9-4-5-11(15(17)18)8(2)6-9/h4-6,10H,3,7,13H2,1-2H3,(H,14,16).
What are the key properties of N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide?
N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutan-2-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 65193829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).