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

C13H18N2O4 — CID 113457480

IUPAC2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)N(C)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-9(2)14(3)8-10-6-5-7-11(15(18)19)12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyMFCBVMBZRYJRFY-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.52
Rot. Bonds6

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

2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 113457480) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID113457480
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
SMILESCCC(C)N(C)Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O4/c1-4-9(2)14(3)8-10-6-5-7-11(15(18)19)12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17)
InChIKeyMFCBVMBZRYJRFY-UHFFFAOYSA-N
XLogP2.52
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.52
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'}

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Related Compounds

2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-[[butan-2-yl(ethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825873
2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 104825999
2-(butan-2-ylsulfinylmethyl)-6-nitrobenzoic acid
CID 113457485
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
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-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
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(methyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid (CID 113457480) is 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid is CCC(C)N(C)Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is MFCBVMBZRYJRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-9(2)14(3)8-10-6-5-7-11(15(18)19)12(10)13(16)17/h5-7,9H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid?
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 266.30 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 113457480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).