N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide

C13H18N2O3 — CID 873637

IUPACN-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
SMILESCC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10(2)7-8-14-13(16)9-11-5-3-4-6-12(11)15(17)18/h3-6,10H,7-9H2,1-2H3,(H,14,16)
InChIKeyCTVRLZIPYHTHEJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.30
Rot. Bonds6

About N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide

N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide (PubChem CID 873637) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
PubChem CID873637
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(3-methylbutyl)-2-(2-nitrophenyl)acetamide
SMILESCC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10(2)7-8-14-13(16)9-11-5-3-4-6-12(11)15(17)18/h3-6,10H,7-9H2,1-2H3,(H,14,16)
InChIKeyCTVRLZIPYHTHEJ-UHFFFAOYSA-N
XLogP2.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-nitro-N-(2-phenylethyl)benzamide
CID 720792
N-(5-Hydroxycarbamoyl-pentyl)-4-nitro-benzamide
CID 9943996
N-Methyl-2-(2-nitro-phenyl)-N-((S)-1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 10044490
N-(cyclohexylmethyl)-4-nitrobenzamide
CID 2666713
N-(cyclohexylmethyl)-3-nitrobenzamide
CID 2989425
4-nitro-N-(2-phenylethyl)benzamide
CID 230117
N-cyclohexyl-4-nitrobenzamide
CID 221835
Benzamide, N-[2-(4-nitrophenyl)ethyl]-
CID 913108
3-nitro-N-(4-phenylbutyl)benzamide
CID 3106540
N,4-dimethyl-3-nitrobenzamide
CID 710838
N-benzyl-3-nitrobenzamide
CID 347075
N-benzyl-2-nitrobenzamide
CID 675871

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide (CID 873637) is N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide is CC(C)CCNC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
The InChIKey is CTVRLZIPYHTHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10(2)7-8-14-13(16)9-11-5-3-4-6-12(11)15(17)18/h3-6,10H,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide?
N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide has a molecular weight of 250.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 873637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).