N-(3-aminobutyl)-3-chloro-5-nitrobenzamide

C11H14ClN3O3 — CID 81479249

IUPACN-(3-aminobutyl)-3-chloro-5-nitrobenzamide
SMILESCC(N)CCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3/c1-7(13)2-3-14-11(16)8-4-9(12)6-10(5-8)15(17)18/h4-7H,2-3,13H2,1H3,(H,14,16)
InChIKeyRAOLHMGRPYIZPB-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.72
Rot. Bonds5

About N-(3-aminobutyl)-3-chloro-5-nitrobenzamide

N-(3-aminobutyl)-3-chloro-5-nitrobenzamide (PubChem CID 81479249) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-chloro-5-nitrobenzamide
PubChem CID81479249
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC NameN-(3-aminobutyl)-3-chloro-5-nitrobenzamide
SMILESCC(N)CCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3/c1-7(13)2-3-14-11(16)8-4-9(12)6-10(5-8)15(17)18/h4-7H,2-3,13H2,1H3,(H,14,16)
InChIKeyRAOLHMGRPYIZPB-UHFFFAOYSA-N
XLogP1.72
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.72
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-(3-aminobutyl)-3-chloro-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

N-(3-aminobutyl)-3,5-dichlorobenzamide
CID 63253948
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103770934
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
CID 107848545
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-chloro-5-nitrobenzamide?
The IUPAC name of N-(3-aminobutyl)-3-chloro-5-nitrobenzamide (CID 81479249) is N-(3-aminobutyl)-3-chloro-5-nitrobenzamide.
What is the SMILES notation for N-(3-aminobutyl)-3-chloro-5-nitrobenzamide?
The canonical SMILES for N-(3-aminobutyl)-3-chloro-5-nitrobenzamide is CC(N)CCNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-aminobutyl)-3-chloro-5-nitrobenzamide?
The InChIKey is RAOLHMGRPYIZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-7(13)2-3-14-11(16)8-4-9(12)6-10(5-8)15(17)18/h4-7H,2-3,13H2,1H3,(H,14,16).
What are the key properties of N-(3-aminobutyl)-3-chloro-5-nitrobenzamide?
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide has a molecular weight of 271.70 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-chloro-5-nitrobenzamide is sourced from PubChem (CID 81479249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).