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

C13H19N3O4 — CID 61246450

IUPAC4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
SMILESCC(C)CC(CO)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)5-10(7-17)15-11-4-3-9(13(14)18)6-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18)
InChIKeyJEMLCKZOOPBDTJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.51
Rot. Bonds7

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

4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide (PubChem CID 61246450) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
PubChem CID61246450
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
SMILESCC(C)CC(CO)Nc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-8(2)5-10(7-17)15-11-4-3-9(13(14)18)6-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18)
InChIKeyJEMLCKZOOPBDTJ-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

2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
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
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide (CID 61246450) is 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide is CC(C)CC(CO)Nc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide?
The InChIKey is JEMLCKZOOPBDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-8(2)5-10(7-17)15-11-4-3-9(13(14)18)6-12(11)16(19)20/h3-4,6,8,10,15,17H,5,7H2,1-2H3,(H2,14,18).
What are the key properties of 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide?
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-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 4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 61246450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).