[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate

C19H23NO3 — CID 59030053

IUPAC[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-14(2)12-13-22-17-8-4-15(5-9-17)19(21)23-18-10-6-16(20-3)7-11-18/h4-11,14,20H,12-13H2,1-3H3
InChIKeyOOUNLQLQZWSXRF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.37
Rot. Bonds7

About [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate

[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate (PubChem CID 59030053) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
PubChem CID59030053
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
SMILESCNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-14(2)12-13-22-17-8-4-15(5-9-17)19(21)23-18-10-6-16(20-3)7-11-18/h4-11,14,20H,12-13H2,1-3H3
InChIKeyOOUNLQLQZWSXRF-UHFFFAOYSA-N
XLogP4.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(methylamino)phenoxy]carbonylphenyl] 2-methoxy-4-(3-methylbutoxy)benzoate
CID 59030055
(4-iodophenyl) 4-(3-methylbutoxy)benzoate
CID 17086604
[4-(methylamino)phenyl] 2-chloro-4-(3-methylbutoxy)benzoate
CID 59030066
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
methyl 3-[4-(3-methylbutoxy)benzoyl]oxybenzoate
CID 23011810
(2,6-dimethylphenyl) 4-(3-methylbutoxy)benzoate
CID 23011778
4-methylpentyl 4-(methylamino)benzoate
CID 104698967
[4-[[4-(3-methylbutoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192631
phenyl 4-(3-hydroxybutoxy)benzoate
CID 163536234
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
[4-(2,6-dimethylheptoxycarbonyl)phenyl] 4-undecoxybenzoate
CID 14250991

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate?
The IUPAC name of [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate (CID 59030053) is [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate?
The canonical SMILES for [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate is CNc1ccc(OC(=O)c2ccc(OCCC(C)C)cc2)cc1.
What is the InChIKey of [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate?
The InChIKey is OOUNLQLQZWSXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(2)12-13-22-17-8-4-15(5-9-17)19(21)23-18-10-6-16(20-3)7-11-18/h4-11,14,20H,12-13H2,1-3H3.
What are the key properties of [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate?
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate has a molecular weight of 313.40 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 59030053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).