4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide

C13H19N3O4 — CID 115644193

IUPAC4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
SMILESCCC(CCO)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-10(6-7-17)15-11-5-4-9(13(18)14-2)8-12(11)16(19)20/h4-5,8,10,15,17H,3,6-7H2,1-2H3,(H,14,18)
InChIKeyKRIPYHOIIVPKAN-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.53
Rot. Bonds7

About 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide

4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide (PubChem CID 115644193) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
PubChem CID115644193
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide
SMILESCCC(CCO)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4/c1-3-10(6-7-17)15-11-5-4-9(13(18)14-2)8-12(11)16(19)20/h4-5,8,10,15,17H,3,6-7H2,1-2H3,(H,14,18)
InChIKeyKRIPYHOIIVPKAN-UHFFFAOYSA-N
XLogP1.53
TPSA104.50 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 ≤ 51.53
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

4-(4-hydroxybutan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78997172
N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
CID 95772387
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969779
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
N-methyl-4-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzamide
CID 115637675
4-(1-methoxypropan-2-ylamino)-N-methyl-3-nitrobenzamide
CID 78977308
4-fluoro-N-(1-hydroxypentan-3-yl)-3-nitrobenzamide
CID 113495684
N-methyl-4-(3-methylbutylamino)-3-nitrobenzamide
CID 47370288
4-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-N-methyl-3-nitrobenzamide
CID 78969756
4-(6-hydroxyhexylamino)-N-methyl-3-nitrobenzamide
CID 103918157

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide (CID 115644193) is 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide is CCC(CCO)Nc1ccc(C(=O)NC)cc1[N+](=O)[O-].
What is the InChIKey of 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide?
The InChIKey is KRIPYHOIIVPKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-10(6-7-17)15-11-5-4-9(13(18)14-2)8-12(11)16(19)20/h4-5,8,10,15,17H,3,6-7H2,1-2H3,(H,14,18).
What are the key properties of 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide?
4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide has a molecular weight of 281.31 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxypentan-3-ylamino)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 115644193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).