N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide

C13H18N2O4 — CID 66108848

IUPACN-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(6-7-16)8-14-13(17)11-5-3-4-10(2)12(11)15(18)19/h3-5,9,16H,6-8H2,1-2H3,(H,14,17)
InChIKeyJYFZBRPLWITLTC-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.65
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide

N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide (PubChem CID 66108848) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
PubChem CID66108848
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-9(6-7-16)8-14-13(17)11-5-3-4-10(2)12(11)15(18)19/h3-5,9,16H,6-8H2,1-2H3,(H,14,17)
InChIKeyJYFZBRPLWITLTC-UHFFFAOYSA-N
XLogP1.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.65
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

3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
3-[[(3-methyl-2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067020
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methyl-2-nitrobenzamide
CID 27229559
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
3-amino-N-(4-hydroxy-2-methylbutyl)-2-methylbenzamide
CID 66091959
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
CID 110902393
N-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-methyl-2-nitrobenzamide
CID 78866877

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide (CID 66108848) is N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCC(C)CCO)c1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide?
The InChIKey is JYFZBRPLWITLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(6-7-16)8-14-13(17)11-5-3-4-10(2)12(11)15(18)19/h3-5,9,16H,6-8H2,1-2H3,(H,14,17).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide?
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide has a molecular weight of 266.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 66108848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).