2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid

C14H20N2O5 — CID 106350412

IUPAC2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
SMILESCC(C)(C)C(CCO)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-14(2,3)11(7-8-17)15-12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6,11,15,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyHUXYIRFRMMTERF-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.50
Rot. Bonds6

About 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid

2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid (PubChem CID 106350412) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
PubChem CID106350412
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid
SMILESCC(C)(C)C(CCO)Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-14(2,3)11(7-8-17)15-12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6,11,15,17H,7-8H2,1-3H3,(H,18,19)
InChIKeyHUXYIRFRMMTERF-UHFFFAOYSA-N
XLogP2.50
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.50
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-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
2-(1-methylsulfanylpropan-2-ylamino)-3-nitrobenzoic acid
CID 113472830
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473
2-(hex-1-yn-3-ylamino)-3-nitrobenzoic acid
CID 106231013
3-nitro-2-(3,3,3-trihydroxypropanoylamino)benzoic acid
CID 88792928
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
3-nitro-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 115932167
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-nitro-2-(octylamino)benzoic acid
CID 115932549

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid (CID 106350412) is 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid is CC(C)(C)C(CCO)Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid?
The InChIKey is HUXYIRFRMMTERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)11(7-8-17)15-12-9(13(18)19)5-4-6-10(12)16(20)21/h4-6,11,15,17H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid?
2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid has a molecular weight of 296.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 106350412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).