N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine

C13H22N2O — CID 66406332

IUPACN-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(CC2CCOCC2)c1
InChIInChI=1S/C13H22N2O/c1-2-14-9-13-3-6-15(11-13)10-12-4-7-16-8-5-12/h3,6,11-12,14H,2,4-5,7-10H2,1H3
InChIKeyCPYPKEYDUKYYMF-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.02
Rot. Bonds5

About N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine

N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine (PubChem CID 66406332) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine
PubChem CID66406332
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC NameN-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(CC2CCOCC2)c1
InChIInChI=1S/C13H22N2O/c1-2-14-9-13-3-6-15(11-13)10-12-4-7-16-8-5-12/h3,6,11-12,14H,2,4-5,7-10H2,1H3
InChIKeyCPYPKEYDUKYYMF-UHFFFAOYSA-N
XLogP2.02
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-yl)-N-[(1-propylpyrrol-3-yl)methyl]methanamine
CID 66415974
N-[(1-methylpyrrol-3-yl)methyl]-1-(oxan-4-yl)methanamine
CID 66399833
N-[[1-(oxan-4-ylmethyl)pyrrol-2-yl]methyl]ethanamine
CID 66403717
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]butan-1-one
CID 79109205
N-[[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrol-3-yl]methyl]ethanamine
CID 66406529
1-(oxan-4-ylmethyl)pyrrole-3-carboxylic acid
CID 79104228
N-[(1-ethylpyrrol-3-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 66414021
N-[[1-(oxan-4-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66192330
N-cyclopropyl-2-[3-(ethylaminomethyl)pyrrol-1-yl]acetamide
CID 66406741
2-[3-(ethylaminomethyl)pyrrol-1-yl]-N,N-dimethylacetamide
CID 66405923
1-[1-(oxan-4-ylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108633
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]cyclobutan-1-ol
CID 66414820

Frequently Asked Questions

What is the IUPAC name of N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine (CID 66406332) is N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(CC2CCOCC2)c1.
What is the InChIKey of N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine?
The InChIKey is CPYPKEYDUKYYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-14-9-13-3-6-15(11-13)10-12-4-7-16-8-5-12/h3,6,11-12,14H,2,4-5,7-10H2,1H3.
What are the key properties of N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine?
N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine has a molecular weight of 222.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(oxan-4-ylmethyl)pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 66406332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).