2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide

C15H21N3O3 — CID 79871473

IUPAC2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H21N3O3/c1-15(2)8-4-3-5-13(15)17-14(19)11-9-10(18(20)21)6-7-12(11)16/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyMKGUBFBJWNMCET-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide

2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide (PubChem CID 79871473) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
PubChem CID79871473
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide
SMILESCC1(C)CCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C15H21N3O3/c1-15(2)8-4-3-5-13(15)17-14(19)11-9-10(18(20)21)6-7-12(11)16/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19)
InChIKeyMKGUBFBJWNMCET-UHFFFAOYSA-N
XLogP2.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.88
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

5-amino-N-(2,2-dimethylcyclopentyl)-2-nitrobenzamide
CID 79873334
N-(2,2-dimethylcyclohexyl)-3-fluoro-4-nitrobenzamide
CID 79869888
2-amino-N-(2-methylcyclopropyl)-5-nitrobenzamide
CID 62410185
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
4-bromo-N-(2,2-dimethylcyclohexyl)-2-hydroxybenzamide
CID 79878094
3,5-diamino-N-(2,2-dimethylcyclohexyl)benzamide
CID 79855552
5-amino-2,3-dichloro-N-(2,2-dimethylcyclohexyl)benzamide
CID 107185521
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-amino-N-[(2,2-dimethylcyclopropyl)methyl]-5-nitrobenzamide
CID 102977008
2-amino-N-(2,2-dimethylcyclopentyl)-5-nitrobenzenesulfonamide
CID 79870393
3-bromo-N-(2,2-dimethylcyclohexyl)-2-methylbenzamide
CID 79878594

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide?
The IUPAC name of 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide (CID 79871473) is 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide is CC1(C)CCCCC1NC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide?
The InChIKey is MKGUBFBJWNMCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2)8-4-3-5-13(15)17-14(19)11-9-10(18(20)21)6-7-12(11)16/h6-7,9,13H,3-5,8,16H2,1-2H3,(H,17,19).
What are the key properties of 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide?
2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide has a molecular weight of 291.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-dimethylcyclohexyl)-5-nitrobenzamide is sourced from PubChem (CID 79871473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).