N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C16H19NO2 — CID 80601915

IUPACN-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESC#CCOc1ccccc1CNC1CC2CCC1O2
InChIInChI=1S/C16H19NO2/c1-2-9-18-15-6-4-3-5-12(15)11-17-14-10-13-7-8-16(14)19-13/h1,3-6,13-14,16-17H,7-11H2
InChIKeyWVOBWEYDLVCMCG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.11
Rot. Bonds5

About N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80601915) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80601915
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC NameN-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESC#CCOc1ccccc1CNC1CC2CCC1O2
InChIInChI=1S/C16H19NO2/c1-2-9-18-15-6-4-3-5-12(15)11-17-14-10-13-7-8-16(14)19-13/h1,3-6,13-14,16-17H,7-11H2
InChIKeyWVOBWEYDLVCMCG-UHFFFAOYSA-N
XLogP2.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601706
N-[(2-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601611
N-[[2-(trifluoromethoxy)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601425
4-[(2-prop-2-ynoxyphenyl)methylamino]cyclohexan-1-ol
CID 28615243
N-[(2-chloro-3-pyridinyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 115694963
3-methoxy-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
CID 103081772
N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
CID 103902341
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
N-(1-benzofuran-3-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714828
3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
CID 114544341
1-(cyclopropylmethyl)-2-prop-2-ynoxybenzene
CID 162161399
3-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004348

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80601915) is N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is C#CCOc1ccccc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is WVOBWEYDLVCMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-9-18-15-6-4-3-5-12(15)11-17-14-10-13-7-8-16(14)19-13/h1,3-6,13-14,16-17H,7-11H2.
What are the key properties of N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 257.33 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80601915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).