2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

C14H18N2O — CID 84793792

IUPAC2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESNCc1cccc(CN2C(=O)C3CCC2C3)c1
InChIInChI=1S/C14H18N2O/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(7-13)14(16)17/h1-3,6,12-13H,4-5,7-9,15H2
InChIKeyPIRWWYGHIMWGCM-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.66
Rot. Bonds3

About 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 84793792) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID84793792
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESNCc1cccc(CN2C(=O)C3CCC2C3)c1
InChIInChI=1S/C14H18N2O/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(7-13)14(16)17/h1-3,6,12-13H,4-5,7-9,15H2
InChIKeyPIRWWYGHIMWGCM-UHFFFAOYSA-N
XLogP1.66
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 84793792) is 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is NCc1cccc(CN2C(=O)C3CCC2C3)c1.
What is the InChIKey of 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is PIRWWYGHIMWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-8-10-2-1-3-11(6-10)9-16-13-5-4-12(7-13)14(16)17/h1-3,6,12-13H,4-5,7-9,15H2.
What are the key properties of 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 230.31 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 84793792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).