4-(4-aminobutylamino)-3-nitrobenzamide

C11H16N4O3 — CID 60894350

IUPAC4-(4-aminobutylamino)-3-nitrobenzamide
SMILESNCCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c12-5-1-2-6-14-9-4-3-8(11(13)16)7-10(9)15(17)18/h3-4,7,14H,1-2,5-6,12H2,(H2,13,16)
InChIKeyZBHMWTTWZNTYMK-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.84
Rot. Bonds7

About 4-(4-aminobutylamino)-3-nitrobenzamide

4-(4-aminobutylamino)-3-nitrobenzamide (PubChem CID 60894350) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-aminobutylamino)-3-nitrobenzamide
PubChem CID60894350
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name4-(4-aminobutylamino)-3-nitrobenzamide
SMILESNCCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c12-5-1-2-6-14-9-4-3-8(11(13)16)7-10(9)15(17)18/h3-4,7,14H,1-2,5-6,12H2,(H2,13,16)
InChIKeyZBHMWTTWZNTYMK-UHFFFAOYSA-N
XLogP0.84
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
N-[2-(4-carbamoyl-2-nitroanilino)ethyl]-3-fluoro-4-methylbenzamide
CID 31666263

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)-3-nitrobenzamide?
The IUPAC name of 4-(4-aminobutylamino)-3-nitrobenzamide (CID 60894350) is 4-(4-aminobutylamino)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-aminobutylamino)-3-nitrobenzamide?
The canonical SMILES for 4-(4-aminobutylamino)-3-nitrobenzamide is NCCCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-aminobutylamino)-3-nitrobenzamide?
The InChIKey is ZBHMWTTWZNTYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-5-1-2-6-14-9-4-3-8(11(13)16)7-10(9)15(17)18/h3-4,7,14H,1-2,5-6,12H2,(H2,13,16).
What are the key properties of 4-(4-aminobutylamino)-3-nitrobenzamide?
4-(4-aminobutylamino)-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-3-nitrobenzamide is sourced from PubChem (CID 60894350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).