N-(2-aminobutyl)-4-methyl-3-nitrobenzamide

C12H17N3O3 — CID 55230873

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

About N-(2-aminobutyl)-4-methyl-3-nitrobenzamide

N-(2-aminobutyl)-4-methyl-3-nitrobenzamide (PubChem CID 55230873) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(2-aminobutyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminobutyl)-4-methyl-3-nitrobenzamide
PubChem CID55230873
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(2-aminobutyl)-4-methyl-3-nitrobenzamide
SMILESCCC(N)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-3-10(13)7-14-12(16)9-5-4-8(2)11(6-9)15(17)18/h4-6,10H,3,7,13H2,1-2H3,(H,14,16)
InChIKeyPORBBVKIYVDJDM-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'}

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Related Compounds

4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-[2-(2-bromoethyl)pentyl]-4-methyl-3-nitrobenzamide
CID 106117843
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929

Frequently Asked Questions

What is the IUPAC name of N-(2-aminobutyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(2-aminobutyl)-4-methyl-3-nitrobenzamide (CID 55230873) is N-(2-aminobutyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(2-aminobutyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(2-aminobutyl)-4-methyl-3-nitrobenzamide is CCC(N)CNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2-aminobutyl)-4-methyl-3-nitrobenzamide?
The InChIKey is PORBBVKIYVDJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-10(13)7-14-12(16)9-5-4-8(2)11(6-9)15(17)18/h4-6,10H,3,7,13H2,1-2H3,(H,14,16).
What are the key properties of N-(2-aminobutyl)-4-methyl-3-nitrobenzamide?
N-(2-aminobutyl)-4-methyl-3-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-(2-aminobutyl)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 55230873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).