2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide

C14H22N4O3 — CID 119598454

IUPAC2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H22N4O3/c1-9(2)7-14(3,8-15)17-13(19)10-5-4-6-11(12(10)16)18(20)21/h4-6,9H,7-8,15-16H2,1-3H3,(H,17,19)
InChIKeyUTMJPXMNNZKEHJ-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.67
Rot. Bonds6

About 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide

2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide (PubChem CID 119598454) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
PubChem CID119598454
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide
SMILESCC(C)CC(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H22N4O3/c1-9(2)7-14(3,8-15)17-13(19)10-5-4-6-11(12(10)16)18(20)21/h4-6,9H,7-8,15-16H2,1-3H3,(H,17,19)
InChIKeyUTMJPXMNNZKEHJ-UHFFFAOYSA-N
XLogP1.67
TPSA124.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.67
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-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide;hydrochloride
CID 119606725
2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzamide
CID 110000875
N-(1-amino-2,4-dimethylpentan-2-yl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119599327
N-(1-amino-2,4-dimethylpentan-2-yl)-3-bromo-2-methylbenzamide
CID 81485460
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methylbenzamide
CID 81487529
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-5-nitrobenzamide
CID 115309751
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
CID 115679021
N-(1-amino-2,4-dimethylpentan-2-yl)-2-fluoro-3-(trifluoromethyl)benzamide
CID 119599272
N-(1-amino-2,4-dimethylpentan-2-yl)-2-methyl-5-nitropyridine-3-carboxamide
CID 119599446
2-amino-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827594
2-amino-N-(2-ethylbutyl)-3-nitrobenzamide
CID 115678977
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(difluoromethoxy)benzamide
CID 115309796

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide (CID 119598454) is 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide is CC(C)CC(C)(CN)NC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is UTMJPXMNNZKEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)7-14(3,8-15)17-13(19)10-5-4-6-11(12(10)16)18(20)21/h4-6,9H,7-8,15-16H2,1-3H3,(H,17,19).
What are the key properties of 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide?
2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1-amino-2,4-dimethylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 119598454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).