2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile

C15H18N2O2 — CID 66392107

IUPAC2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
SMILESCOc1ccc(CN2CC3CCC(C2)O3)cc1C#N
InChIInChI=1S/C15H18N2O2/c1-18-15-5-2-11(6-12(15)7-16)8-17-9-13-3-4-14(10-17)19-13/h2,5-6,13-14H,3-4,8-10H2,1H3
InChIKeyHBFPLZCOJJYHQL-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.93
Rot. Bonds3

About 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile

2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile (PubChem CID 66392107) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
PubChem CID66392107
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
SMILESCOc1ccc(CN2CC3CCC(C2)O3)cc1C#N
InChIInChI=1S/C15H18N2O2/c1-18-15-5-2-11(6-12(15)7-16)8-17-9-13-3-4-14(10-17)19-13/h2,5-6,13-14H,3-4,8-10H2,1H3
InChIKeyHBFPLZCOJJYHQL-UHFFFAOYSA-N
XLogP1.93
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenol
CID 82983417
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-methoxy-5-[[4-(oxan-4-yl)piperidin-1-yl]methyl]benzonitrile
CID 84589683
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The IUPAC name of 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile (CID 66392107) is 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile is COc1ccc(CN2CC3CCC(C2)O3)cc1C#N.
What is the InChIKey of 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
The InChIKey is HBFPLZCOJJYHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-18-15-5-2-11(6-12(15)7-16)8-17-9-13-3-4-14(10-17)19-13/h2,5-6,13-14H,3-4,8-10H2,1H3.
What are the key properties of 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile?
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile has a molecular weight of 258.32 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile is sourced from PubChem (CID 66392107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).