4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

C12H14N2O2 — CID 105472271

IUPAC4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESNCc1ccc(N2C(=O)OCC23CC3)cc1
InChIInChI=1S/C12H14N2O2/c13-7-9-1-3-10(4-2-9)14-11(15)16-8-12(14)5-6-12/h1-4H,5-8,13H2
InChIKeyLBIBCSLKMNENCF-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.63
Rot. Bonds2

About 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one

4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (PubChem CID 105472271) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
PubChem CID105472271
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one
SMILESNCc1ccc(N2C(=O)OCC23CC3)cc1
InChIInChI=1S/C12H14N2O2/c13-7-9-1-3-10(4-2-9)14-11(15)16-8-12(14)5-6-12/h1-4H,5-8,13H2
InChIKeyLBIBCSLKMNENCF-UHFFFAOYSA-N
XLogP1.63
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 14011307
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CID 44291207
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CID 16957484
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CID 29550
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CID 36508
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CID 207145
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CID 10703476
CID 10703476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one (CID 105472271) is 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is NCc1ccc(N2C(=O)OCC23CC3)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
The InChIKey is LBIBCSLKMNENCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-7-9-1-3-10(4-2-9)14-11(15)16-8-12(14)5-6-12/h1-4H,5-8,13H2.
What are the key properties of 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one?
4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one has a molecular weight of 218.26 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-6-oxa-4-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 105472271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).