3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine

C13H21N5 — CID 107444218

IUPAC3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)C(CN)c1cncn1Cc1nccn1C
InChIInChI=1S/C13H21N5/c1-10(2)11(6-14)12-7-15-9-18(12)8-13-16-4-5-17(13)3/h4-5,7,9-11H,6,8,14H2,1-3H3
InChIKeyHNNMIDACCXFWNA-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.36
Rot. Bonds5

About 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine

3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine (PubChem CID 107444218) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine
PubChem CID107444218
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine
SMILESCC(C)C(CN)c1cncn1Cc1nccn1C
InChIInChI=1S/C13H21N5/c1-10(2)11(6-14)12-7-15-9-18(12)8-13-16-4-5-17(13)3/h4-5,7,9-11H,6,8,14H2,1-3H3
InChIKeyHNNMIDACCXFWNA-UHFFFAOYSA-N
XLogP1.36
TPSA61.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]ethanol
CID 114706186
(1S)-1-[3-[2-(1-methylimidazol-2-yl)ethyl]imidazol-4-yl]ethanamine
CID 104942632
2-[3-[(4-fluoro-3,5-dimethylphenyl)methyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 107444278
2-[3-[(1,5-dimethylpyrazol-4-yl)methyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 106040953
2-[3-[(2-chlorophenyl)methyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 107443913
2-methyl-N-[[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 66149320
3-methyl-2-[3-(2-thiomorpholin-4-ylethyl)imidazol-4-yl]butan-1-amine
CID 106327217
2-[3-[(2-methoxyphenyl)methyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 107443923
3-methyl-2-[3-(2,2,3,3-tetrafluoropropyl)imidazol-4-yl]butan-1-amine
CID 114169292
3-methyl-2-[3-[(2-methylcyclopropyl)methyl]imidazol-4-yl]butan-1-amine
CID 107444354
3-methyl-2-[3-(2-methylsulfinylpropyl)imidazol-4-yl]butan-1-amine
CID 107444361
3-methyl-2-[3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-4-yl]butan-1-amine
CID 106422452

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine (CID 107444218) is 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine is CC(C)C(CN)c1cncn1Cc1nccn1C.
What is the InChIKey of 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine?
The InChIKey is HNNMIDACCXFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10(2)11(6-14)12-7-15-9-18(12)8-13-16-4-5-17(13)3/h4-5,7,9-11H,6,8,14H2,1-3H3.
What are the key properties of 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine?
3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-[(1-methylimidazol-2-yl)methyl]imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 107444218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).