(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate

C18H21NO3 — CID 15584

IUPAC(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate
SMILESCOc1c(C(C)C)ccc(C)c1C(=O)Oc1ccc(N)cc1
InChIInChI=1S/C18H21NO3/c1-11(2)15-10-5-12(3)16(17(15)21-4)18(20)22-14-8-6-13(19)7-9-14/h5-11H,19H2,1-4H3
InChIKeyBGGCPNPIIICMLD-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.93
Rot. Bonds4

About (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate

(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate (PubChem CID 15584) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate.

Molecular Properties

Compound Name(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate
PubChem CID15584
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate
SMILESCOc1c(C(C)C)ccc(C)c1C(=O)Oc1ccc(N)cc1
InChIInChI=1S/C18H21NO3/c1-11(2)15-10-5-12(3)16(17(15)21-4)18(20)22-14-8-6-13(19)7-9-14/h5-11H,19H2,1-4H3
InChIKeyBGGCPNPIIICMLD-UHFFFAOYSA-N
XLogP3.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate?
The IUPAC name of (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate (CID 15584) is (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate.
What is the SMILES notation for (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate?
The canonical SMILES for (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate is COc1c(C(C)C)ccc(C)c1C(=O)Oc1ccc(N)cc1.
What is the InChIKey of (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate?
The InChIKey is BGGCPNPIIICMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(2)15-10-5-12(3)16(17(15)21-4)18(20)22-14-8-6-13(19)7-9-14/h5-11H,19H2,1-4H3.
What are the key properties of (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate?
(4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate has a molecular weight of 299.37 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl) 2-methoxy-6-methyl-3-propan-2-ylbenzoate is sourced from PubChem (CID 15584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).