4-(dimethylamino)benzoic acid;octan-2-yl nitrite

C17H28N2O4 — CID 158388298

IUPAC4-(dimethylamino)benzoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2.C8H17NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-3-4-5-6-7-8(2)11-9-10/h3-6H,1-2H3,(H,11,12);8H,3-7H2,1-2H3
InChIKeyGWPZQWJNTQGLFJ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.49
Rot. Bonds9

About 4-(dimethylamino)benzoic acid;octan-2-yl nitrite

4-(dimethylamino)benzoic acid;octan-2-yl nitrite (PubChem CID 158388298) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 4-(dimethylamino)benzoic acid;octan-2-yl nitrite.

Molecular Properties

Compound Name4-(dimethylamino)benzoic acid;octan-2-yl nitrite
PubChem CID158388298
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name4-(dimethylamino)benzoic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.CN(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO2.C8H17NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-3-4-5-6-7-8(2)11-9-10/h3-6H,1-2H3,(H,11,12);8H,3-7H2,1-2H3
InChIKeyGWPZQWJNTQGLFJ-UHFFFAOYSA-N
XLogP4.49
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925
carboxy hydrogen carbonate;octan-2-yl nitrite
CID 174521360
sodium;hydride;octan-2-yl nitrite
CID 174389700
4-[2-[(2S)-octan-2-yl]oxyethyl]benzoic acid
CID 14793841
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
4-(6-hexoxyheptyl)benzoic acid
CID 139683133
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[1-(4-carboxyphenyl)octyl]benzoic acid
CID 22642355
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955
4-hexan-2-yloxybenzoic acid
CID 19593666

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)benzoic acid;octan-2-yl nitrite?
The IUPAC name of 4-(dimethylamino)benzoic acid;octan-2-yl nitrite (CID 158388298) is 4-(dimethylamino)benzoic acid;octan-2-yl nitrite.
What is the SMILES notation for 4-(dimethylamino)benzoic acid;octan-2-yl nitrite?
The canonical SMILES for 4-(dimethylamino)benzoic acid;octan-2-yl nitrite is CCCCCCC(C)ON=O.CN(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(dimethylamino)benzoic acid;octan-2-yl nitrite?
The InChIKey is GWPZQWJNTQGLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C8H17NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12;1-3-4-5-6-7-8(2)11-9-10/h3-6H,1-2H3,(H,11,12);8H,3-7H2,1-2H3.
What are the key properties of 4-(dimethylamino)benzoic acid;octan-2-yl nitrite?
4-(dimethylamino)benzoic acid;octan-2-yl nitrite has a molecular weight of 324.42 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)benzoic acid;octan-2-yl nitrite is sourced from PubChem (CID 158388298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).