1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine

C13H21N5 — CID 114707899

IUPAC1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1cncn1CCc1ncc[nH]1
InChIInChI=1S/C13H21N5/c1-10(2)7-11(14)12-8-15-9-18(12)6-3-13-16-4-5-17-13/h4-5,8-11H,3,6-7,14H2,1-2H3,(H,16,17)
InChIKeyCRZPINIYAFWGHU-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.89
Rot. Bonds6

About 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine

1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine (PubChem CID 114707899) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
PubChem CID114707899
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
SMILESCC(C)CC(N)c1cncn1CCc1ncc[nH]1
InChIInChI=1S/C13H21N5/c1-10(2)7-11(14)12-8-15-9-18(12)6-3-13-16-4-5-17-13/h4-5,8-11H,3,6-7,14H2,1-2H3,(H,16,17)
InChIKeyCRZPINIYAFWGHU-UHFFFAOYSA-N
XLogP1.89
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-[3-[3-(1H-imidazol-2-yl)propyl]imidazol-4-yl]propan-1-amine
CID 104943977
3-methyl-1-[3-(2-methylsulfinylethyl)imidazol-4-yl]butan-1-amine
CID 114707663
3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
CID 114706133
3-[5-(1-amino-3-methylbutyl)imidazol-1-yl]-N-methylpropanamide
CID 114705066
3-methyl-1-(3-propan-2-ylimidazol-4-yl)butan-1-amine
CID 114703737
1-[3-[2-(2,4-dichlorophenyl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 114703180
1-[3-(2-cyclopropylpropyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114707362
3-[5-(1-amino-3-methylbutyl)imidazol-1-yl]-N-tert-butylpropanamide
CID 114707206
1-[3-(2,2-dicyclopropylethyl)imidazol-4-yl]-3-methylbutan-1-amine
CID 114706506
[3-[3-(1H-imidazol-2-yl)propyl]imidazol-4-yl]methanamine
CID 114707746
1-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-3-methylbutan-1-amine
CID 114707725
3-methyl-1-[3-[(4-methylcyclohexyl)methyl]imidazol-4-yl]butan-1-amine
CID 114705901

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The IUPAC name of 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine (CID 114707899) is 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine.
What is the SMILES notation for 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The canonical SMILES for 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine is CC(C)CC(N)c1cncn1CCc1ncc[nH]1.
What is the InChIKey of 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
The InChIKey is CRZPINIYAFWGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-10(2)7-11(14)12-8-15-9-18(12)6-3-13-16-4-5-17-13/h4-5,8-11H,3,6-7,14H2,1-2H3,(H,16,17).
What are the key properties of 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine?
1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(1H-imidazol-2-yl)ethyl]imidazol-4-yl]-3-methylbutan-1-amine is sourced from PubChem (CID 114707899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).