1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine

C18H30N2O — CID 102900728

IUPAC1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C18H30N2O/c1-2-16(19)12-15-7-11-20(13-15)14-17-6-10-18(21-17)8-4-3-5-9-18/h7,11,13,16-17H,2-6,8-10,12,14,19H2,1H3
InChIKeyPGLQBCALSSUTQQ-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.65
Rot. Bonds5

About 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine

1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine (PubChem CID 102900728) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine
PubChem CID102900728
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(CC2CCC3(CCCCC3)O2)c1
InChIInChI=1S/C18H30N2O/c1-2-16(19)12-15-7-11-20(13-15)14-17-6-10-18(21-17)8-4-3-5-9-18/h7,11,13,16-17H,2-6,8-10,12,14,19H2,1H3
InChIKeyPGLQBCALSSUTQQ-UHFFFAOYSA-N
XLogP3.65
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]butan-1-ol
CID 102899559
2-methoxy-N-[[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 102899619
1-(1-oxaspiro[4.5]decan-2-ylmethylsulfonyl)butan-2-amine
CID 102903010
1-(3-methylphenyl)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-amine
CID 102901771
1-[1-[(5,5-dimethyloxolan-2-yl)methyl]pyrrol-2-yl]butan-2-amine
CID 116523943
1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 102846457
N-ethyl-2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazol-4-yl]ethanamine
CID 102900144
1-[1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,2,4-triazol-3-yl]ethanamine
CID 102900151
4-(1-chloropropyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)triazole
CID 102900177
5-ethyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrimidine-2,4-dione
CID 102901058
2-ethyl-1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 102846459
4-(chloromethyl)-1-(1-oxaspiro[4.5]decan-2-ylmethyl)imidazole
CID 106720824

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine (CID 102900728) is 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(CC2CCC3(CCCCC3)O2)c1.
What is the InChIKey of 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine?
The InChIKey is PGLQBCALSSUTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-2-16(19)12-15-7-11-20(13-15)14-17-6-10-18(21-17)8-4-3-5-9-18/h7,11,13,16-17H,2-6,8-10,12,14,19H2,1H3.
What are the key properties of 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine?
1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine has a molecular weight of 290.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 102900728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).