2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol

C17H25NO3 — CID 79125867

IUPAC2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(C)(O)C2(CN)CC3CCC2O3)cc1
InChIInChI=1S/C17H25NO3/c1-16(19,9-12-3-5-13(20-2)6-4-12)17(11-18)10-14-7-8-15(17)21-14/h3-6,14-15,19H,7-11,18H2,1-2H3
InChIKeyHWCMLURWFZHESQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP1.89
Rot. Bonds5

About 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol

2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol (PubChem CID 79125867) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol
PubChem CID79125867
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol
SMILESCOc1ccc(CC(C)(O)C2(CN)CC3CCC2O3)cc1
InChIInChI=1S/C17H25NO3/c1-16(19,9-12-3-5-13(20-2)6-4-12)17(11-18)10-14-7-8-15(17)21-14/h3-6,14-15,19H,7-11,18H2,1-2H3
InChIKeyHWCMLURWFZHESQ-UHFFFAOYSA-N
XLogP1.89
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The IUPAC name of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol (CID 79125867) is 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The canonical SMILES for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol is COc1ccc(CC(C)(O)C2(CN)CC3CCC2O3)cc1.
What is the InChIKey of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
The InChIKey is HWCMLURWFZHESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-16(19,9-12-3-5-13(20-2)6-4-12)17(11-18)10-14-7-8-15(17)21-14/h3-6,14-15,19H,7-11,18H2,1-2H3.
What are the key properties of 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol?
2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol has a molecular weight of 291.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-1-(4-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 79125867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).