1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine

C12H18N2O — CID 167825988

IUPAC1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
SMILESc1cc(CNCC2CC3(CC3)CO2)c[nH]1
InChIInChI=1S/C12H18N2O/c1-4-13-6-10(1)7-14-8-11-5-12(2-3-12)9-15-11/h1,4,6,11,13-14H,2-3,5,7-9H2
InChIKeyGBDSOHIEUBJVKB-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.67
Rot. Bonds4

About 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine

1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine (PubChem CID 167825988) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
PubChem CID167825988
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
SMILESc1cc(CNCC2CC3(CC3)CO2)c[nH]1
InChIInChI=1S/C12H18N2O/c1-4-13-6-10(1)7-14-8-11-5-12(2-3-12)9-15-11/h1,4,6,11,13-14H,2-3,5,7-9H2
InChIKeyGBDSOHIEUBJVKB-UHFFFAOYSA-N
XLogP1.67
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The IUPAC name of 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine (CID 167825988) is 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine is c1cc(CNCC2CC3(CC3)CO2)c[nH]1.
What is the InChIKey of 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The InChIKey is GBDSOHIEUBJVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-13-6-10(1)7-14-8-11-5-12(2-3-12)9-15-11/h1,4,6,11,13-14H,2-3,5,7-9H2.
What are the key properties of 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine has a molecular weight of 206.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxaspiro[2.4]heptan-6-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine is sourced from PubChem (CID 167825988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).