1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride

C7H14ClN3 — CID 175075883

IUPAC1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride
SMILESCCC(N)C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C7H13N3.ClH/c1-2-7(8)5-10-4-3-9-6-10;/h3-4,6-7H,2,5,8H2,1H3;1H
InChIKeyDVGSKMYFXUBDCT-UHFFFAOYSA-N
MW175.66 g/mol
LogP-2.96
Rot. Bonds3

About 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride

1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride (PubChem CID 175075883) has the molecular formula C7H14ClN3 and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride.

Molecular Properties

Compound Name1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride
PubChem CID175075883
Molecular FormulaC7H14ClN3
Molecular Weight175.66 g/mol
Exact Mass175.09
IUPAC Name1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride
SMILESCCC(N)C[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C7H13N3.ClH/c1-2-7(8)5-10-4-3-9-6-10;/h3-4,6-7H,2,5,8H2,1H3;1H
InChIKeyDVGSKMYFXUBDCT-UHFFFAOYSA-N
XLogP-2.96
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride?
The IUPAC name of 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride (CID 175075883) is 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride.
What is the SMILES notation for 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride?
The canonical SMILES for 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride is CCC(N)C[n+]1cc[nH]c1.[Cl-].
What is the InChIKey of 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride?
The InChIKey is DVGSKMYFXUBDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3.ClH/c1-2-7(8)5-10-4-3-9-6-10;/h3-4,6-7H,2,5,8H2,1H3;1H.
What are the key properties of 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride?
1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride has a molecular weight of 175.66 g/mol, XLogP of -2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-3-ium-3-yl)butan-2-amine chloride is sourced from PubChem (CID 175075883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).