4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride

C12H19Cl3N4 — CID 44604268

IUPAC4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCn1cnc(-c2cccnc2)c1
InChIInChI=1S/C12H16N4.3ClH/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11;;;/h3-4,6,8-10H,1-2,5,7,13H2;3*1H
InChIKeySPJZCJZVHSPCSX-UHFFFAOYSA-N
MW325.67 g/mol
LogP2.95
Rot. Bonds5

About 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride

4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride (PubChem CID 44604268) has the molecular formula C12H19Cl3N4 and a molecular weight of 325.67 g/mol. Its IUPAC name is 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride.

Molecular Properties

Compound Name4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
PubChem CID44604268
Molecular FormulaC12H19Cl3N4
Molecular Weight325.67 g/mol
Exact Mass324.07
IUPAC Name4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
SMILESCl.Cl.Cl.NCCCCn1cnc(-c2cccnc2)c1
InChIInChI=1S/C12H16N4.3ClH/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11;;;/h3-4,6,8-10H,1-2,5,7,13H2;3*1H
InChIKeySPJZCJZVHSPCSX-UHFFFAOYSA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butylimidazol-4-yl)pyridine
CID 58668046
O-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]hydroxylamine
CID 174376686
3-[1-(2-chloroethyl)imidazol-4-yl]pyridine
CID 22715654
3-[1-(5-iodo-5-methylhexyl)imidazol-4-yl]pyridine
CID 139311770
4-[4-(3-methoxyphenyl)imidazol-1-yl]butan-1-amine
CID 18694790
3-[1-(3-bromopropyl)imidazol-4-yl]pyridine;1,3-dibromopropane;3-(1H-imidazol-5-yl)pyridine
CID 158732907
2-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)imidazol-1-yl]ethanamine
CID 107496057
methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
2-oxo-2-[2-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]isoindol-1-yl]acetaldehyde
CID 174564335
4-[4-(4-methoxyphenyl)imidazol-1-yl]butan-1-amine
CID 18694797
3-[1-(2,2-dimethoxyethyl)imidazol-4-yl]pyridine
CID 44604866
2-(2-aminoethyl)-6-pyridin-3-ylpyridazin-3-one
CID 52903522

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride?
The IUPAC name of 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride (CID 44604268) is 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride.
What is the SMILES notation for 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride?
The canonical SMILES for 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride is Cl.Cl.Cl.NCCCCn1cnc(-c2cccnc2)c1.
What is the InChIKey of 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride?
The InChIKey is SPJZCJZVHSPCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4.3ClH/c13-5-1-2-7-16-9-12(15-10-16)11-4-3-6-14-8-11;;;/h3-4,6,8-10H,1-2,5,7,13H2;3*1H.
What are the key properties of 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride?
4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride has a molecular weight of 325.67 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride is sourced from PubChem (CID 44604268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).