2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide

C14H21N3O3 — CID 115678617

IUPAC2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O3/c1-9(2)8-10(3)16(4)14(18)11-6-5-7-12(13(11)15)17(19)20/h5-7,9-10H,8,15H2,1-4H3
InChIKeySKEZRZGELGXBNR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.68
Rot. Bonds5

About 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide

2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 115678617) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID115678617
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)N(C)C(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H21N3O3/c1-9(2)8-10(3)16(4)14(18)11-6-5-7-12(13(11)15)17(19)20/h5-7,9-10H,8,15H2,1-4H3
InChIKeySKEZRZGELGXBNR-UHFFFAOYSA-N
XLogP2.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-(1-cyanopropan-2-yl)-N-methyl-3-nitrobenzamide
CID 112696662
2-amino-N,N-dimethyl-3-nitrobenzamide
CID 58736106
2-amino-N-butan-2-yl-N-ethyl-3-nitrobenzamide
CID 112580586
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
4-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 46402417
5-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-2-nitrobenzamide
CID 62241474
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
2-amino-3-chloro-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 107200357
2-amino-N-ethyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 115678872
2-amino-N,N-bis(2-hydroxyethyl)-3-nitrobenzamide
CID 112551984
2-hydrazinyl-N-methyl-N-(4-methylpentan-2-yl)-5-nitrobenzamide
CID 62244026
2-amino-N-methyl-N-(4-methylpentan-2-yl)pyridine-3-carboxamide
CID 62058999

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide (CID 115678617) is 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide is CC(C)CC(C)N(C)C(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is SKEZRZGELGXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)8-10(3)16(4)14(18)11-6-5-7-12(13(11)15)17(19)20/h5-7,9-10H,8,15H2,1-4H3.
What are the key properties of 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide?
2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-(4-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 115678617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).