3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide

C13H19N3O4 — CID 107153458

IUPAC3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
SMILESCC(C)CC(O)CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)5-10(17)7-15-11-6-9(13(14)18)3-4-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18)
InChIKeyAXSOBTLLVUTDJC-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds7

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

3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide (PubChem CID 107153458) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
PubChem CID107153458
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide
SMILESCC(C)CC(O)CNc1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)5-10(17)7-15-11-6-9(13(14)18)3-4-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18)
InChIKeyAXSOBTLLVUTDJC-UHFFFAOYSA-N
XLogP1.51
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.51
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-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957
4-nitro-3-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 82992140
3-(5-methylhexylamino)-4-nitrobenzamide
CID 82995129
4-nitro-3-(pentan-3-ylamino)benzamide
CID 82995194
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
4-nitro-3-(prop-2-enylamino)benzamide
CID 82995657
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
4-nitro-3-(pentan-2-ylamino)benzamide
CID 82995572
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-4-nitrobenzamide
CID 106345938

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide?
The IUPAC name of 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide (CID 107153458) is 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide?
The canonical SMILES for 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide is CC(C)CC(O)CNc1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide?
The InChIKey is AXSOBTLLVUTDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)5-10(17)7-15-11-6-9(13(14)18)3-4-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide?
3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-4-methylpentyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 107153458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).