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

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

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Related Compounds

N,N-Didesmethylvenlafaxine
CID 9795857
Cyclohexanol, 2-aminomethyl-1-(m-methoxyphenyl)-
CID 3056578
(1r)-3-Amino-1-{3-[(2,6,6-Trimethylcyclohex-1-En-1-Yl)methoxy]phenyl}propan-1-Ol
CID 91666313
(4-(4-Methoxyphenyl)oxan-4-yl)methanamine
CID 931713
2-[2-ethyl-4-(4-methoxyphenyl)-2-methyltetrahydro-2H-pyran-4-yl]ethanamine
CID 3132828
(1S,2R)-3-amino-1-cyclohexyl-2-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 45265264
N,N-Didesmethylvenlafaxine hydrochloride
CID 9795856
(1R,2S)-2-(Aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-ol
CID 29922743
2-[(Dimethylamino)methyl]-2-(4-methoxyphenyl)cyclohexan-1-ol
CID 68674254
(1R,2R)-2-(Aminomethyl)-1-(3-methoxyphenyl)cyclohexan-1-OL
CID 10105488
2-[4-(4-Methoxy-phenyl)-2,2-dimethyl-tetrahydro-pyran-4-yl]-ethylamine
CID 2877763
2-(4-Methoxyphenyl)-2-(methylaminomethyl)cyclohexan-1-ol
CID 68673007

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).