3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol

C33H43NO2 — CID 90890729

IUPAC3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol
SMILESCCCNCCCCOc1ccc(-c2cccc(O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H43NO2/c1-6-18-34-19-7-8-20-36-31-15-13-25(24-10-9-11-27(35)21-24)22-28(31)26-12-14-29-30(23-26)33(4,5)17-16-32(29,2)3/h9-15,21-23,34-35H,6-8,16-20H2,1-5H3
InChIKeyMSYQGNDHRBVJAP-UHFFFAOYSA-N
MW485.71 g/mol
LogP8.23
Rot. Bonds10

About 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol

3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol (PubChem CID 90890729) has the molecular formula C33H43NO2 and a molecular weight of 485.71 g/mol. Its IUPAC name is 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol.

Molecular Properties

Compound Name3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol
PubChem CID90890729
Molecular FormulaC33H43NO2
Molecular Weight485.71 g/mol
Exact Mass485.33
IUPAC Name3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol
SMILESCCCNCCCCOc1ccc(-c2cccc(O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H43NO2/c1-6-18-34-19-7-8-20-36-31-15-13-25(24-10-9-11-27(35)21-24)22-28(31)26-12-14-29-30(23-26)33(4,5)17-16-32(29,2)3/h9-15,21-23,34-35H,6-8,16-20H2,1-5H3
InChIKeyMSYQGNDHRBVJAP-UHFFFAOYSA-N
XLogP8.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.71
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol?
The IUPAC name of 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol (CID 90890729) is 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol.
What is the SMILES notation for 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol?
The canonical SMILES for 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol is CCCNCCCCOc1ccc(-c2cccc(O)c2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol?
The InChIKey is MSYQGNDHRBVJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO2/c1-6-18-34-19-7-8-20-36-31-15-13-25(24-10-9-11-27(35)21-24)22-28(31)26-12-14-29-30(23-26)33(4,5)17-16-32(29,2)3/h9-15,21-23,34-35H,6-8,16-20H2,1-5H3.
What are the key properties of 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol?
3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol has a molecular weight of 485.71 g/mol, XLogP of 8.23, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(propylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]phenol is sourced from PubChem (CID 90890729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).