3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide

C12H18N4O3 — CID 82994831

IUPAC3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)C(CN)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-7(2)10(6-13)15-9-5-8(12(14)17)3-4-11(9)16(18)19/h3-5,7,10,15H,6,13H2,1-2H3,(H2,14,17)
InChIKeyBJDCFMNXXKPNDX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.09
Rot. Bonds6

About 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide

3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide (PubChem CID 82994831) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
PubChem CID82994831
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
SMILESCC(C)C(CN)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O3/c1-7(2)10(6-13)15-9-5-8(12(14)17)3-4-11(9)16(18)19/h3-5,7,10,15H,6,13H2,1-2H3,(H2,14,17)
InChIKeyBJDCFMNXXKPNDX-UHFFFAOYSA-N
XLogP1.09
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-(hexan-2-ylamino)-4-nitrobenzamide
CID 82995731
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
N-ethyl-3-(2-methylpentan-3-ylamino)-4-nitrobenzamide
CID 82989839
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
N-ethyl-3-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82990089
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide?
The IUPAC name of 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide (CID 82994831) is 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide is CC(C)C(CN)Nc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide?
The InChIKey is BJDCFMNXXKPNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7(2)10(6-13)15-9-5-8(12(14)17)3-4-11(9)16(18)19/h3-5,7,10,15H,6,13H2,1-2H3,(H2,14,17).
What are the key properties of 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide?
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide is sourced from PubChem (CID 82994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).