2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide

C14H22N4O3 — CID 115318061

IUPAC2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
SMILESCC(C)C(N)CCN(C)c1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C14H22N4O3/c1-9(2)12(15)6-7-17(3)13-5-4-10(18(20)21)8-11(13)14(16)19/h4-5,8-9,12H,6-7,15H2,1-3H3,(H2,16,19)
InChIKeyUBBPUWTWHJXUMG-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.50
Rot. Bonds7

About 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide

2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide (PubChem CID 115318061) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
PubChem CID115318061
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
SMILESCC(C)C(N)CCN(C)c1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C14H22N4O3/c1-9(2)12(15)6-7-17(3)13-5-4-10(18(20)21)8-11(13)14(16)19/h4-5,8-9,12H,6-7,15H2,1-3H3,(H2,16,19)
InChIKeyUBBPUWTWHJXUMG-UHFFFAOYSA-N
XLogP1.50
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-amino-4-methylpentyl)-methylamino]-5-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

2-[(3-amino-4-methylpentyl)-methylamino]-5-fluorobenzamide
CID 115318269
N-methyl-2-[methyl(3-methylbutyl)amino]-5-nitrobenzamide
CID 87021168
4-[(3-amino-4-methylpentyl)-methylamino]-3-bromobenzamide
CID 82809011
4-[(3-amino-4-methylpentyl)-methylamino]-3-chlorobenzamide
CID 115318126
4-[(3-amino-4-methylpentyl)-methylamino]-2-bromobenzamide
CID 107280889
N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 119660307
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
N-(3-amino-4-methylpentyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 119991911
1-[2-[3,3-dimethylbutan-2-yl(methyl)amino]-5-nitrophenyl]ethanone
CID 62871392
2-[ethyl(methyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 55037200
N-(3-amino-4-methylpentyl)-N-methyl-4-(4-nitroanilino)butanamide
CID 119660058
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 115319475

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide?
The IUPAC name of 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide (CID 115318061) is 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide.
What is the SMILES notation for 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide?
The canonical SMILES for 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide is CC(C)C(N)CCN(C)c1ccc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide?
The InChIKey is UBBPUWTWHJXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)12(15)6-7-17(3)13-5-4-10(18(20)21)8-11(13)14(16)19/h4-5,8-9,12H,6-7,15H2,1-3H3,(H2,16,19).
What are the key properties of 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide?
2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide is sourced from PubChem (CID 115318061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).