nitrous acid;octyl 4-(dimethylamino)benzoate

C17H28N2O4 — CID 174402955

IUPACnitrous acid;octyl 4-(dimethylamino)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(N(C)C)cc1.O=NO
InChIInChI=1S/C17H27NO2.HNO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3;2-1-3/h10-13H,4-9,14H2,1-3H3;(H,2,3)
InChIKeyFXUYKYUDWLVMLM-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.41
Rot. Bonds9

About nitrous acid;octyl 4-(dimethylamino)benzoate

nitrous acid;octyl 4-(dimethylamino)benzoate (PubChem CID 174402955) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is nitrous acid;octyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Namenitrous acid;octyl 4-(dimethylamino)benzoate
PubChem CID174402955
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Namenitrous acid;octyl 4-(dimethylamino)benzoate
SMILESCCCCCCCCOC(=O)c1ccc(N(C)C)cc1.O=NO
InChIInChI=1S/C17H27NO2.HNO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3;2-1-3/h10-13H,4-9,14H2,1-3H3;(H,2,3)
InChIKeyFXUYKYUDWLVMLM-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
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

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
bis[4-[methyl(tetradecyl)amino]butyl] benzene-1,4-dicarboxylate
CID 139952651
dodecyl 4-[2-[4-[4-[2-(4-dodecoxycarbonylphenyl)-2-oxoacetyl]benzoyl]oxycarbonylphenyl]-2-oxoacetyl]benzoate
CID 57191655
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570
octanoyl 4-(dimethylamino)benzoate
CID 57468337

Frequently Asked Questions

What is the IUPAC name of nitrous acid;octyl 4-(dimethylamino)benzoate?
The IUPAC name of nitrous acid;octyl 4-(dimethylamino)benzoate (CID 174402955) is nitrous acid;octyl 4-(dimethylamino)benzoate.
What is the SMILES notation for nitrous acid;octyl 4-(dimethylamino)benzoate?
The canonical SMILES for nitrous acid;octyl 4-(dimethylamino)benzoate is CCCCCCCCOC(=O)c1ccc(N(C)C)cc1.O=NO.
What is the InChIKey of nitrous acid;octyl 4-(dimethylamino)benzoate?
The InChIKey is FXUYKYUDWLVMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.HNO2/c1-4-5-6-7-8-9-14-20-17(19)15-10-12-16(13-11-15)18(2)3;2-1-3/h10-13H,4-9,14H2,1-3H3;(H,2,3).
What are the key properties of nitrous acid;octyl 4-(dimethylamino)benzoate?
nitrous acid;octyl 4-(dimethylamino)benzoate has a molecular weight of 324.42 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitrous acid;octyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 174402955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).