3-(hexan-2-ylamino)-4-nitrobenzamide

C13H19N3O3 — CID 82995731

IUPAC3-(hexan-2-ylamino)-4-nitrobenzamide
SMILESCCCCC(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-4-5-9(2)15-11-8-10(13(14)17)6-7-12(11)16(18)19/h6-9,15H,3-5H2,1-2H3,(H2,14,17)
InChIKeyBUBOKKXYJCHMSW-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.68
Rot. Bonds7

About 3-(hexan-2-ylamino)-4-nitrobenzamide

3-(hexan-2-ylamino)-4-nitrobenzamide (PubChem CID 82995731) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(hexan-2-ylamino)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(hexan-2-ylamino)-4-nitrobenzamide
PubChem CID82995731
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-(hexan-2-ylamino)-4-nitrobenzamide
SMILESCCCCC(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O3/c1-3-4-5-9(2)15-11-8-10(13(14)17)6-7-12(11)16(18)19/h6-9,15H,3-5H2,1-2H3,(H2,14,17)
InChIKeyBUBOKKXYJCHMSW-UHFFFAOYSA-N
XLogP2.68
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.68
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-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
4-nitro-3-[[1-oxo-1-(propylamino)propan-2-yl]amino]benzamide
CID 82991891
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
3-(1-cyclopentylethylamino)-4-nitrobenzamide
CID 82995881
4-(hexan-2-ylamino)benzamide
CID 43760421
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
2-nitro-N-nonan-2-ylaniline
CID 43718170

Frequently Asked Questions

What is the IUPAC name of 3-(hexan-2-ylamino)-4-nitrobenzamide?
The IUPAC name of 3-(hexan-2-ylamino)-4-nitrobenzamide (CID 82995731) is 3-(hexan-2-ylamino)-4-nitrobenzamide.
What is the SMILES notation for 3-(hexan-2-ylamino)-4-nitrobenzamide?
The canonical SMILES for 3-(hexan-2-ylamino)-4-nitrobenzamide is CCCCC(C)Nc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(hexan-2-ylamino)-4-nitrobenzamide?
The InChIKey is BUBOKKXYJCHMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-4-5-9(2)15-11-8-10(13(14)17)6-7-12(11)16(18)19/h6-9,15H,3-5H2,1-2H3,(H2,14,17).
What are the key properties of 3-(hexan-2-ylamino)-4-nitrobenzamide?
3-(hexan-2-ylamino)-4-nitrobenzamide has a molecular weight of 265.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexan-2-ylamino)-4-nitrobenzamide is sourced from PubChem (CID 82995731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).