2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one

C14H18N2O — CID 84693572

IUPAC2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
SMILESNCc1ccccc1CCN1C(=O)C2CC1C2
InChIInChI=1S/C14H18N2O/c15-9-11-4-2-1-3-10(11)5-6-16-13-7-12(8-13)14(16)17/h1-4,12-13H,5-9,15H2
InChIKeyJPYIRHGXVLQQBN-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.31
Rot. Bonds4

About 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one

2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one (PubChem CID 84693572) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one.

Molecular Properties

Compound Name2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
PubChem CID84693572
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one
SMILESNCc1ccccc1CCN1C(=O)C2CC1C2
InChIInChI=1S/C14H18N2O/c15-9-11-4-2-1-3-10(11)5-6-16-13-7-12(8-13)14(16)17/h1-4,12-13H,5-9,15H2
InChIKeyJPYIRHGXVLQQBN-UHFFFAOYSA-N
XLogP1.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[2-(aminomethyl)phenyl]-2-thia-5-azabicyclo[2.2.1]heptan-6-one
CID 84797057
2-[2-(aminomethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84785427
[2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]phenyl]methanamine
CID 115560349
(1R,4S)-2-(2-aminoethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 139516955
2-[2-(2-aminoethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 84794621
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 84793792
2-[[2-(aminomethyl)phenyl]methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103980082
[2-[2-(3-ethylpyrrolidin-1-yl)ethyl]phenyl]methanamine
CID 113417886
[2-[2-(2-methylazepan-1-yl)ethyl]phenyl]methanamine
CID 81321986
3-[[2-(aminomethyl)phenyl]methyl]-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84795407
[2-[2-[4-(2-methylpropyl)piperazin-1-yl]ethyl]phenyl]methanamine
CID 81322429
[2-(3,5-dimethylpiperidin-1-yl)phenyl]methanamine
CID 43199915

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one?
The IUPAC name of 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one (CID 84693572) is 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one.
What is the SMILES notation for 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one?
The canonical SMILES for 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one is NCc1ccccc1CCN1C(=O)C2CC1C2.
What is the InChIKey of 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one?
The InChIKey is JPYIRHGXVLQQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c15-9-11-4-2-1-3-10(11)5-6-16-13-7-12(8-13)14(16)17/h1-4,12-13H,5-9,15H2.
What are the key properties of 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one?
2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one has a molecular weight of 230.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(aminomethyl)phenyl]ethyl]-2-azabicyclo[2.1.1]hexan-3-one is sourced from PubChem (CID 84693572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).