N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide

C14H19ClN2O3 — CID 106253832

IUPACN-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,9-15)10-16-13(18)11-7-5-6-8-12(11)17(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyAQWLQFRLWQTULD-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.37
Rot. Bonds7

About N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide

N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide (PubChem CID 106253832) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
PubChem CID106253832
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide
SMILESCCC(CC)(CCl)CNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-3-14(4-2,9-15)10-16-13(18)11-7-5-6-8-12(11)17(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyAQWLQFRLWQTULD-UHFFFAOYSA-N
XLogP3.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
3-hydroxy-3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 66003127
N-(3,3-dimethyl-2-oxobutyl)-2-nitrobenzamide
CID 64991410
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
N-[2-(ethylamino)ethyl]-2-nitrobenzamide
CID 62658043
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
N-(1-hydroxy-2-methylbutan-2-yl)-2-nitrobenzamide
CID 64557384
N-[2-ethyl-2-(hydroxymethyl)butyl]-2-(2-nitrophenyl)acetamide
CID 103843631
2-[[(2-nitrobenzoyl)amino]methyl]pentanoic acid
CID 65218323
N-(2-ethyl-2-methylsulfanylbutyl)-2-hydroxy-3-nitrobenzamide
CID 103800350
N-[2-(diethylamino)ethyl]-2-nitrobenzamide
CID 15943

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide (CID 106253832) is N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide is CCC(CC)(CCl)CNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide?
The InChIKey is AQWLQFRLWQTULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-14(4-2,9-15)10-16-13(18)11-7-5-6-8-12(11)17(19)20/h5-8H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide?
N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-2-ethylbutyl]-2-nitrobenzamide is sourced from PubChem (CID 106253832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).