N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide

C14H20N2O4 — CID 103843606

IUPACN-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,10-17)9-15-13(18)11-6-5-7-12(8-11)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyNVJDLXBPCXEKNS-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.12
Rot. Bonds7

About N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide

N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide (PubChem CID 103843606) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
PubChem CID103843606
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
SMILESCCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,10-17)9-15-13(18)11-6-5-7-12(8-11)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyNVJDLXBPCXEKNS-UHFFFAOYSA-N
XLogP2.12
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.12
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

N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
N-[3-(hydroxymethyl)pentan-3-yl]-3-nitrobenzamide
CID 55082199
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-ethyl-2-(hydroxymethyl)butyl]naphthalene-2-carboxamide
CID 103843738
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-nitrobenzamide
CID 90499784
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The IUPAC name of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide (CID 103843606) is N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide is CCC(CC)(CO)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
The InChIKey is NVJDLXBPCXEKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-14(4-2,10-17)9-15-13(18)11-6-5-7-12(8-11)16(19)20/h5-8,17H,3-4,9-10H2,1-2H3,(H,15,18).
What are the key properties of N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide?
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide is sourced from PubChem (CID 103843606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).