N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine

C13H21N5O — CID 106720542

IUPACN-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CCCn2ccnc2)cn1
InChIInChI=1S/C13H21N5O/c1-19-8-4-14-9-13-10-18(12-16-13)6-2-5-17-7-3-15-11-17/h3,7,10-12,14H,2,4-6,8-9H2,1H3
InChIKeyPOHRZGGKCAHUHQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.91
Rot. Bonds9

About N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine

N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine (PubChem CID 106720542) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
PubChem CID106720542
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cn(CCCn2ccnc2)cn1
InChIInChI=1S/C13H21N5O/c1-19-8-4-14-9-13-10-18(12-16-13)6-2-5-17-7-3-15-11-17/h3,7,10-12,14H,2,4-6,8-9H2,1H3
InChIKeyPOHRZGGKCAHUHQ-UHFFFAOYSA-N
XLogP0.91
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanenitrile
CID 106720634
2-methoxy-N-[[1-(3-propoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 114204437
2-methoxy-N-[[1-(2-pyridin-4-ylethyl)imidazol-4-yl]methyl]ethanamine
CID 106720576
N-[[1-(3-ethylsulfonylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine
CID 106720370
2-methoxy-N-[[1-(3-phenoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106720444
methyl 4-[4-[(2-methoxyethylamino)methyl]imidazol-1-yl]butanoate
CID 106720528
2-methoxy-N-[[1-(3-methylbutyl)imidazol-4-yl]methyl]ethanamine
CID 106720362
2-methoxy-N-[[1-[2-(2-methylpyrazol-3-yl)ethyl]imidazol-4-yl]methyl]ethanamine
CID 106720525
N-[[1-(3-imidazol-1-ylpropyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methoxyethanamine
CID 66402467
N-[[1-(2-methoxyethyl)imidazol-4-yl]methyl]propan-1-amine
CID 106719021
N-[[1-(3-methoxypropyl)imidazol-4-yl]methyl]ethanamine
CID 106718702
N-[[1-[3-(2-methoxyethoxy)propyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719077

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine (CID 106720542) is N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine is COCCNCc1cn(CCCn2ccnc2)cn1.
What is the InChIKey of N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
The InChIKey is POHRZGGKCAHUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-19-8-4-14-9-13-10-18(12-16-13)6-2-5-17-7-3-15-11-17/h3,7,10-12,14H,2,4-6,8-9H2,1H3.
What are the key properties of N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine?
N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine has a molecular weight of 263.34 g/mol, XLogP of 0.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-imidazol-1-ylpropyl)imidazol-4-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106720542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).