1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol

C20H27NO3 — CID 2972490

IUPAC1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H27NO3/c1-20(2,3)15-5-9-19(10-6-15)24-14-17(22)13-21-16-7-11-18(23-4)12-8-16/h5-12,17,21-22H,13-14H2,1-4H3
InChIKeyREVOZCGJKCUAST-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.84
Rot. Bonds7

About 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol

1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol (PubChem CID 2972490) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol
PubChem CID2972490
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol
SMILESCOc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H27NO3/c1-20(2,3)15-5-9-19(10-6-15)24-14-17(22)13-21-16-7-11-18(23-4)12-8-16/h5-12,17,21-22H,13-14H2,1-4H3
InChIKeyREVOZCGJKCUAST-UHFFFAOYSA-N
XLogP3.84
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol (CID 2972490) is 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol is COc1ccc(NCC(O)COc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol?
The InChIKey is REVOZCGJKCUAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-20(2,3)15-5-9-19(10-6-15)24-14-17(22)13-21-16-7-11-18(23-4)12-8-16/h5-12,17,21-22H,13-14H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol?
1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol has a molecular weight of 329.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(4-methoxyanilino)propan-2-ol is sourced from PubChem (CID 2972490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).