N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine

C17H28N2O — CID 102899594

IUPACN-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H28N2O/c1-2-18-13-15-7-6-12-19(15)14-16-8-11-17(20-16)9-4-3-5-10-17/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3
InChIKeyOSRJCQNUQWEFQN-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.48
Rot. Bonds5

About N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine

N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine (PubChem CID 102899594) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine
PubChem CID102899594
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1CC1CCC2(CCCCC2)O1
InChIInChI=1S/C17H28N2O/c1-2-18-13-15-7-6-12-19(15)14-16-8-11-17(20-16)9-4-3-5-10-17/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3
InChIKeyOSRJCQNUQWEFQN-UHFFFAOYSA-N
XLogP3.48
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine (CID 102899594) is N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine is CCNCc1cccn1CC1CCC2(CCCCC2)O1.
What is the InChIKey of N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine?
The InChIKey is OSRJCQNUQWEFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-18-13-15-7-6-12-19(15)14-16-8-11-17(20-16)9-4-3-5-10-17/h6-7,12,16,18H,2-5,8-11,13-14H2,1H3.
What are the key properties of N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine?
N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine has a molecular weight of 276.42 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 102899594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).