2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid

C14H20N2O4 — CID 104825873

IUPAC2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)N(CC)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-10(3)15(5-2)9-11-7-6-8-12(16(19)20)13(11)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKJAFEWFVESYWFL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.91
Rot. Bonds7

About 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid

2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 104825873) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID104825873
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)N(CC)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H20N2O4/c1-4-10(3)15(5-2)9-11-7-6-8-12(16(19)20)13(11)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyKJAFEWFVESYWFL-UHFFFAOYSA-N
XLogP2.91
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104826005
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
CID 113457485
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid (CID 104825873) is 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid is CCC(C)N(CC)Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is KJAFEWFVESYWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-10(3)15(5-2)9-11-7-6-8-12(16(19)20)13(11)14(17)18/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid?
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).