(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate

C19H23NO2 — CID 89343363

IUPAC(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C19H23NO2/c1-5-14(2)15-9-11-18(12-10-15)22-19(21)16-7-6-8-17(13-16)20(3)4/h6-14H,5H2,1-4H3
InChIKeyNHOABJDGQXXMJV-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.49
Rot. Bonds5

About (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate

(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate (PubChem CID 89343363) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
PubChem CID89343363
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate
SMILESCCC(C)c1ccc(OC(=O)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C19H23NO2/c1-5-14(2)15-9-11-18(12-10-15)22-19(21)16-7-6-8-17(13-16)20(3)4/h6-14H,5H2,1-4H3
InChIKeyNHOABJDGQXXMJV-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
ethyl 3-[4-[(2R)-butan-2-yl]phenoxy]benzoate
CID 7100431
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
N-[(2R)-butan-2-yl]-3-(dimethylamino)benzamide
CID 25345776
N-butan-2-yl-3-(dimethylamino)benzamide
CID 17310829
(4-butan-2-ylphenyl) 2-methoxybenzoate
CID 23011207
[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 3-(dimethylamino)benzoate;hydrochloride
CID 70552828
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
[2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 9228820
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
[3-(dimethylamino)phenyl] 4-(hydroxymethyl)benzoate
CID 118525315
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate?
The IUPAC name of (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate (CID 89343363) is (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate.
What is the SMILES notation for (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate?
The canonical SMILES for (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate is CCC(C)c1ccc(OC(=O)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate?
The InChIKey is NHOABJDGQXXMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-5-14(2)15-9-11-18(12-10-15)22-19(21)16-7-6-8-17(13-16)20(3)4/h6-14H,5H2,1-4H3.
What are the key properties of (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate?
(4-butan-2-ylphenyl) 3-(dimethylamino)benzoate has a molecular weight of 297.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl) 3-(dimethylamino)benzoate is sourced from PubChem (CID 89343363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).