N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine

C15H28N2O — CID 114196120

IUPACN-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCCC(CC)Cn1ccc(CNCCOC)c1C
InChIInChI=1S/C15H28N2O/c1-5-14(6-2)12-17-9-7-15(13(17)3)11-16-8-10-18-4/h7,9,14,16H,5-6,8,10-12H2,1-4H3
InChIKeyKZTPJSUUVAOJGU-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.97
Rot. Bonds9

About N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine

N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine (PubChem CID 114196120) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine
PubChem CID114196120
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC NameN-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine
SMILESCCC(CC)Cn1ccc(CNCCOC)c1C
InChIInChI=1S/C15H28N2O/c1-5-14(6-2)12-17-9-7-15(13(17)3)11-16-8-10-18-4/h7,9,14,16H,5-6,8,10-12H2,1-4H3
InChIKeyKZTPJSUUVAOJGU-UHFFFAOYSA-N
XLogP2.97
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[[2-methyl-1-(3-methylbut-3-enyl)pyrrol-3-yl]methyl]ethanamine
CID 114196122
N-[(1-butan-2-yl-5-methylpyrazol-4-yl)methyl]-2-methoxyethanamine
CID 66442755
2-[1-(2-ethylbutyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyethyl)ethanamine
CID 82924715
N-[[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070206
2-methoxy-N-[[1-(methoxymethyl)indol-4-yl]methyl]ethanamine
CID 65364901
N-[(2,3-difluoro-4-methylphenyl)methyl]-2-methoxyethanamine
CID 107513371
N-[[4-(2-ethylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 82927436
N-[(2-butan-2-yloxy-5-methylphenyl)methyl]-2-methoxyethanamine
CID 63325059
N-[(2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806580
N,N-diethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058895
2-methoxy-N-[[1-(2-propoxyethyl)indol-4-yl]methyl]ethanamine
CID 106455254
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine (CID 114196120) is N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine is CCC(CC)Cn1ccc(CNCCOC)c1C.
What is the InChIKey of N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine?
The InChIKey is KZTPJSUUVAOJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-5-14(6-2)12-17-9-7-15(13(17)3)11-16-8-10-18-4/h7,9,14,16H,5-6,8,10-12H2,1-4H3.
What are the key properties of N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine?
N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine has a molecular weight of 252.40 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-ethylbutyl)-2-methylpyrrol-3-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114196120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).