3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol

C27H33NO3 — CID 57156089

IUPAC3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol
SMILESCOCOc1ccc(CC(N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C27H33NO3/c1-27(2,29)26(18-22-14-16-25(17-15-22)31-21-30-3)28(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-17,26,29H,18-21H2,1-3H3
InChIKeyPBVOWSIGJFBQEX-UHFFFAOYSA-N
MW419.57 g/mol
LogP5.05
Rot. Bonds11

About 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol

3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol (PubChem CID 57156089) has the molecular formula C27H33NO3 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol
PubChem CID57156089
Molecular FormulaC27H33NO3
Molecular Weight419.57 g/mol
Exact Mass419.25
IUPAC Name3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol
SMILESCOCOc1ccc(CC(N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O)cc1
InChIInChI=1S/C27H33NO3/c1-27(2,29)26(18-22-14-16-25(17-15-22)31-21-30-3)28(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-17,26,29H,18-21H2,1-3H3
InChIKeyPBVOWSIGJFBQEX-UHFFFAOYSA-N
XLogP5.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol?
The IUPAC name of 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol (CID 57156089) is 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol.
What is the SMILES notation for 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol?
The canonical SMILES for 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol is COCOc1ccc(CC(N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O)cc1.
What is the InChIKey of 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol?
The InChIKey is PBVOWSIGJFBQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO3/c1-27(2,29)26(18-22-14-16-25(17-15-22)31-21-30-3)28(19-23-10-6-4-7-11-23)20-24-12-8-5-9-13-24/h4-17,26,29H,18-21H2,1-3H3.
What are the key properties of 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol?
3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol has a molecular weight of 419.57 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)-4-[4-(methoxymethoxy)phenyl]-2-methylbutan-2-ol is sourced from PubChem (CID 57156089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).