2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid

C13H18N2O5 — CID 103256521

IUPAC2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)C(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-6-9-4-3-5-11(15(19)20)12(9)13(17)18/h3-5,8,10,14,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyNQQDAQZLUDEKES-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.40
Rot. Bonds7

About 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid

2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103256521) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103256521
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
SMILESCC(C)C(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-6-9-4-3-5-11(15(19)20)12(9)13(17)18/h3-5,8,10,14,16H,6-7H2,1-2H3,(H,17,18)
InChIKeyNQQDAQZLUDEKES-UHFFFAOYSA-N
XLogP1.40
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-6-nitrobenzoic acid
CID 103247600
2-[(heptan-2-ylamino)methyl]-6-nitrobenzoic acid
CID 103247330
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
2-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103253091
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
2-[(2-methoxyethoxyamino)methyl]-6-nitrobenzoic acid
CID 103261704
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid (CID 103256521) is 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid is CC(C)C(CO)NCc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is NQQDAQZLUDEKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(2)10(7-16)14-6-9-4-3-5-11(15(19)20)12(9)13(17)18/h3-5,8,10,14,16H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid?
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103256521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).