5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide

C14H22N4O3 — CID 62159589

IUPAC5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide
SMILESCC(C)C(CN(C)C)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-9(2)12(8-17(3)4)16-14(19)11-7-10(15)5-6-13(11)18(20)21/h5-7,9,12H,8,15H2,1-4H3,(H,16,19)
InChIKeyVTNIOQLEADXDPC-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.49
Rot. Bonds6

About 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide

5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide (PubChem CID 62159589) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide
PubChem CID62159589
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide
SMILESCC(C)C(CN(C)C)NC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-9(2)12(8-17(3)4)16-14(19)11-7-10(15)5-6-13(11)18(20)21/h5-7,9,12H,8,15H2,1-4H3,(H,16,19)
InChIKeyVTNIOQLEADXDPC-UHFFFAOYSA-N
XLogP1.49
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.49
H-Bond Donors ≤ 52
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

5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
CID 62155269
2-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-5-methylbenzamide
CID 55082851
5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
CID 62185663
5-amino-N-(3-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 62161624
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628
5-amino-N-[[1-(dimethylamino)cyclobutyl]methyl]-2-nitrobenzamide
CID 105420369
5-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-nitrobenzamide
CID 106098370
N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-sulfanylbenzamide
CID 107025299
2-amino-5-bromo-N-[1-(dimethylamino)-3-methylbutan-2-yl]pyridine-3-carboxamide
CID 62159754
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
CID 61478142

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide (CID 62159589) is 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide is CC(C)C(CN(C)C)NC(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide?
The InChIKey is VTNIOQLEADXDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-9(2)12(8-17(3)4)16-14(19)11-7-10(15)5-6-13(11)18(20)21/h5-7,9,12H,8,15H2,1-4H3,(H,16,19).
What are the key properties of 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide?
5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 62159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).