2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide

C15H22N4O3 — CID 119590123

IUPAC2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
SMILESNCC(NC(=O)c1cccc([N+](=O)[O-])c1N)C1CCCCC1
InChIInChI=1S/C15H22N4O3/c16-9-12(10-5-2-1-3-6-10)18-15(20)11-7-4-8-13(14(11)17)19(21)22/h4,7-8,10,12H,1-3,5-6,9,16-17H2,(H,18,20)
InChIKeyQUAPUWPFFDGHFY-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.81
Rot. Bonds5

About 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide

2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide (PubChem CID 119590123) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
PubChem CID119590123
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide
SMILESNCC(NC(=O)c1cccc([N+](=O)[O-])c1N)C1CCCCC1
InChIInChI=1S/C15H22N4O3/c16-9-12(10-5-2-1-3-6-10)18-15(20)11-7-4-8-13(14(11)17)19(21)22/h4,7-8,10,12H,1-3,5-6,9,16-17H2,(H,18,20)
InChIKeyQUAPUWPFFDGHFY-UHFFFAOYSA-N
XLogP1.81
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide;hydrochloride
CID 119590122
N-(2-amino-1-cyclopropylethyl)-2-nitrobenzamide
CID 65188581
N-(2-amino-1-cyclohexylethyl)-4,5-dimethoxy-2-nitrobenzamide
CID 119591240
N-(2-amino-1-cyclohexylethyl)-2-chlorobenzamide
CID 81487183
N-(2-amino-1-cyclopropylethyl)-3-chloro-2-nitrobenzamide
CID 119614636
N-(2-amino-1-cyclohexylethyl)-2-iodobenzamide
CID 81487660
N-(2-amino-1-cyclopentylethyl)-5-nitrothiophene-2-carboxamide
CID 106737535
N-(2-amino-1-cyclohexylethyl)-2-methylbenzamide;hydrochloride
CID 119588952
N-(2-amino-1-cyclohexylethyl)-4-ethyl-3-nitrobenzamide
CID 119591763
N-(2-amino-1-cyclopentylethyl)-3-bromo-2-chlorobenzamide
CID 106737470
N-(2-amino-1-cyclohexylethyl)-4-methoxy-3-nitrobenzamide;hydrochloride
CID 119591436
N-(2-amino-1-cyclohexylethyl)-2-methoxy-5-nitrobenzamide;hydrochloride
CID 119591922

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide (CID 119590123) is 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide is NCC(NC(=O)c1cccc([N+](=O)[O-])c1N)C1CCCCC1.
What is the InChIKey of 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide?
The InChIKey is QUAPUWPFFDGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c16-9-12(10-5-2-1-3-6-10)18-15(20)11-7-4-8-13(14(11)17)19(21)22/h4,7-8,10,12H,1-3,5-6,9,16-17H2,(H,18,20).
What are the key properties of 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide?
2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide has a molecular weight of 306.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-amino-1-cyclohexylethyl)-3-nitrobenzamide is sourced from PubChem (CID 119590123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).