4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid

C14H21N3O4 — CID 61478142

IUPAC4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
SMILESCC(C)C(CN(C)C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)12(8-16(3)4)15-11-6-5-10(14(18)19)7-13(11)17(20)21/h5-7,9,12,15H,8H2,1-4H3,(H,18,19)
InChIKeyZKKPMQSUGIPHIC-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.29
Rot. Bonds7

About 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid

4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid (PubChem CID 61478142) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
PubChem CID61478142
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid
SMILESCC(C)C(CN(C)C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-9(2)12(8-16(3)4)15-11-6-5-10(14(18)19)7-13(11)17(20)21/h5-7,9,12,15H,8H2,1-4H3,(H,18,19)
InChIKeyZKKPMQSUGIPHIC-UHFFFAOYSA-N
XLogP2.29
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854
1-N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-nitrobenzene-1,2-diamine
CID 62508623
N-[1-(dimethylamino)propan-2-yl]-4-hydrazinyl-3-nitrobenzamide
CID 82949433
1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
N,N-dimethyl-3-nitro-4-(pentan-2-ylamino)benzamide
CID 82990248
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
4-(2-methylsulfonylpropanoylamino)-3-nitrobenzoic acid
CID 104517472

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid (CID 61478142) is 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid is CC(C)C(CN(C)C)Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid?
The InChIKey is ZKKPMQSUGIPHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)12(8-16(3)4)15-11-6-5-10(14(18)19)7-13(11)17(20)21/h5-7,9,12,15H,8H2,1-4H3,(H,18,19).
What are the key properties of 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid?
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3-nitrobenzoic acid is sourced from PubChem (CID 61478142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).