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

C14H20N2O5 — CID 104826005

IUPAC2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCOCCN(Cc1cccc([N+](=O)[O-])c1C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O5/c1-10(2)15(7-8-21-3)9-11-5-4-6-12(16(19)20)13(11)14(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyPKPVQKQFTIUYII-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.15
Rot. Bonds8

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

2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 104826005) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID104826005
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCOCCN(Cc1cccc([N+](=O)[O-])c1C(=O)O)C(C)C
InChIInChI=1S/C14H20N2O5/c1-10(2)15(7-8-21-3)9-11-5-4-6-12(16(19)20)13(11)14(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyPKPVQKQFTIUYII-UHFFFAOYSA-N
XLogP2.15
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
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

2-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825944
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-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[methyl(4-methylpentan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 104825942
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[methyl(2-methylsulfanylethyl)amino]methyl]-6-nitrobenzoic acid
CID 113457484
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 104826005) is 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid is COCCN(Cc1cccc([N+](=O)[O-])c1C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is PKPVQKQFTIUYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-10(2)15(7-8-21-3)9-11-5-4-6-12(16(19)20)13(11)14(17)18/h4-6,10H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methoxyethyl(propan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104826005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).