3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide

C15H19N3O3 — CID 115549225

IUPAC3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCC(C2CC2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c16-13-3-1-2-11(14(13)18(20)21)15(19)17-8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8,16H2,(H,17,19)
InChIKeyACQUIWGYTIPINN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.34
Rot. Bonds6

About 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide

3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide (PubChem CID 115549225) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
PubChem CID115549225
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)NCC(C2CC2)C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c16-13-3-1-2-11(14(13)18(20)21)15(19)17-8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8,16H2,(H,17,19)
InChIKeyACQUIWGYTIPINN-UHFFFAOYSA-N
XLogP2.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
CID 115549268
3-amino-N-cyclohexyl-2-nitrobenzamide
CID 115548193
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-2-nitro-N-(oxan-3-ylmethyl)benzamide
CID 115548779
3-amino-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 115549077
3-amino-N,N-bis(cyclopropylmethyl)-2-nitrobenzamide
CID 115549135
3-amino-N-(2-bicyclo[2.2.1]heptanyl)-2-nitrobenzamide
CID 115549152
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide (CID 115549225) is 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide is Nc1cccc(C(=O)NCC(C2CC2)C2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide?
The InChIKey is ACQUIWGYTIPINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-13-3-1-2-11(14(13)18(20)21)15(19)17-8-12(9-4-5-9)10-6-7-10/h1-3,9-10,12H,4-8,16H2,(H,17,19).
What are the key properties of 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide?
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide has a molecular weight of 289.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide is sourced from PubChem (CID 115549225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).