N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine

C14H26N2O — CID 66401868

IUPACN-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1CCC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-14(2,3)7-10-16-9-5-6-13(16)12-15-8-11-17-4/h5-6,9,15H,7-8,10-12H2,1-4H3
InChIKeyZLEBOQAXHISDRD-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.66
Rot. Bonds7

About N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine

N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine (PubChem CID 66401868) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
PubChem CID66401868
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC NameN-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cccn1CCC(C)(C)C
InChIInChI=1S/C14H26N2O/c1-14(2,3)7-10-16-9-5-6-13(16)12-15-8-11-17-4/h5-6,9,15H,7-8,10-12H2,1-4H3
InChIKeyZLEBOQAXHISDRD-UHFFFAOYSA-N
XLogP2.66
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.66
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-[[1-[2-(2-methoxyethoxy)ethyl]pyrrol-2-yl]methyl]ethanamine
CID 66401871
N-[[1-(2-tert-butylsulfonylethyl)pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 106717702
3-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]propanamide
CID 66402058
N-[[1-(2-methoxyethyl)pyrrol-2-yl]methyl]ethanamine
CID 46784899
2-methoxy-N-[[1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrol-2-yl]methyl]ethanamine
CID 103005538
N-[[1-(3-methoxypropyl)pyrrol-2-yl]methyl]ethanamine
CID 66402534
N-[[1-[2-(3-methoxypropoxy)ethyl]pyrrol-2-yl]methyl]propan-1-amine
CID 103181721
2-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]-N,N-dimethylacetamide
CID 66402644
2-methoxy-N-[[1-(phenylmethoxymethyl)pyrrol-2-yl]methyl]ethanamine
CID 102940113
N-[[1-[(2-bromophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66403032
N-[[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]pyrrol-2-yl]methyl]-2-methoxyethanamine
CID 66402832
2-[2-[(2-methoxyethylamino)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
CID 66401085

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine (CID 66401868) is N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine is COCCNCc1cccn1CCC(C)(C)C.
What is the InChIKey of N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine?
The InChIKey is ZLEBOQAXHISDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-14(2,3)7-10-16-9-5-6-13(16)12-15-8-11-17-4/h5-6,9,15H,7-8,10-12H2,1-4H3.
What are the key properties of N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine?
N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine has a molecular weight of 238.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,3-dimethylbutyl)pyrrol-2-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 66401868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).