6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine

C27H39NO2 — CID 67812474

IUPAC6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine
SMILESCOc1ccc(CC(CCN)CCC(c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C27H39NO2/c1-27(2)20-24(16-18-30-27)26(23-7-5-4-6-8-23)14-11-22(15-17-28)19-21-9-12-25(29-3)13-10-21/h4-10,12-13,22,24,26H,11,14-20,28H2,1-3H3
InChIKeyZZEFRJCRDKIUEZ-UHFFFAOYSA-N
MW409.61 g/mol
LogP5.97
Rot. Bonds10

About 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine

6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine (PubChem CID 67812474) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine.

Molecular Properties

Compound Name6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine
PubChem CID67812474
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine
SMILESCOc1ccc(CC(CCN)CCC(c2ccccc2)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C27H39NO2/c1-27(2)20-24(16-18-30-27)26(23-7-5-4-6-8-23)14-11-22(15-17-28)19-21-9-12-25(29-3)13-10-21/h4-10,12-13,22,24,26H,11,14-20,28H2,1-3H3
InChIKeyZZEFRJCRDKIUEZ-UHFFFAOYSA-N
XLogP5.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine?
The IUPAC name of 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine (CID 67812474) is 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine.
What is the SMILES notation for 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine?
The canonical SMILES for 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine is COc1ccc(CC(CCN)CCC(c2ccccc2)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine?
The InChIKey is ZZEFRJCRDKIUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-27(2)20-24(16-18-30-27)26(23-7-5-4-6-8-23)14-11-22(15-17-28)19-21-9-12-25(29-3)13-10-21/h4-10,12-13,22,24,26H,11,14-20,28H2,1-3H3.
What are the key properties of 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine?
6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine has a molecular weight of 409.61 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethyloxan-4-yl)-3-[(4-methoxyphenyl)methyl]-6-phenylhexan-1-amine is sourced from PubChem (CID 67812474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).