methyl 4-[(4-tert-butylphenyl)methylamino]benzoate

C19H23NO2 — CID 90656469

IUPACmethyl 4-[(4-tert-butylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-12,20H,13H2,1-4H3
InChIKeyMMVDZOSUXOQDBT-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.38
Rot. Bonds4

About methyl 4-[(4-tert-butylphenyl)methylamino]benzoate

methyl 4-[(4-tert-butylphenyl)methylamino]benzoate (PubChem CID 90656469) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 4-[(4-tert-butylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-tert-butylphenyl)methylamino]benzoate
PubChem CID90656469
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl 4-[(4-tert-butylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-12,20H,13H2,1-4H3
InChIKeyMMVDZOSUXOQDBT-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-tert-butylphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-[(4-tert-butylphenyl)methylamino]benzoate (CID 90656469) is methyl 4-[(4-tert-butylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-[(4-tert-butylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-[(4-tert-butylphenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[(4-tert-butylphenyl)methylamino]benzoate?
The InChIKey is MMVDZOSUXOQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-19(2,3)16-9-5-14(6-10-16)13-20-17-11-7-15(8-12-17)18(21)22-4/h5-12,20H,13H2,1-4H3.
What are the key properties of methyl 4-[(4-tert-butylphenyl)methylamino]benzoate?
methyl 4-[(4-tert-butylphenyl)methylamino]benzoate has a molecular weight of 297.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-tert-butylphenyl)methylamino]benzoate is sourced from PubChem (CID 90656469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).