(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine

C8H12ClN3 — CID 130490884

IUPAC(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine
SMILESCn1c(Cl)cnc1/C=C/CCN
InChIInChI=1S/C8H12ClN3/c1-12-7(9)6-11-8(12)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3/b4-2+
InChIKeyVNPIJUWHXKSVNR-DUXPYHPUSA-N
MW185.66 g/mol
LogP1.44
Rot. Bonds3

About (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine

(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine (PubChem CID 130490884) has the molecular formula C8H12ClN3 and a molecular weight of 185.66 g/mol. Its IUPAC name is (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine
PubChem CID130490884
Molecular FormulaC8H12ClN3
Molecular Weight185.66 g/mol
Exact Mass185.07
IUPAC Name(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine
SMILESCn1c(Cl)cnc1/C=C/CCN
InChIInChI=1S/C8H12ClN3/c1-12-7(9)6-11-8(12)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3/b4-2+
InChIKeyVNPIJUWHXKSVNR-DUXPYHPUSA-N
XLogP1.44
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.66
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1-methylimidazol-2-yl)methanamine;dihydrochloride
CID 119057052
4-(5-chloro-3-methyl-2-pyridinyl)but-3-en-1-amine
CID 170486654
4-(6-chloro-3-pyridinyl)but-3-en-1-amine
CID 170486456
(E)-4-(3-methylimidazol-4-yl)but-3-en-1-amine
CID 66116938
2,5-dichloro-1-methylimidazole
CID 21298109
5-(4-aminobut-1-enyl)-4-methylpyrimidin-2-amine
CID 170486747
4-imidazo[1,2-a]pyrazin-3-ylbut-3-en-1-amine
CID 170487096
5-(4-aminobut-1-enyl)-1H-imidazol-2-amine
CID 91180702
(5-chloro-1-methylimidazol-2-yl)methanol;hydrochloride
CID 47002541
4-(1-propan-2-ylpyrazol-4-yl)but-3-en-1-amine
CID 170486607
2-amino-1-(5-chloro-1-methylimidazol-2-yl)propane-1,3-diol
CID 130490908
4-(6-methylpyrazin-2-yl)but-3-en-1-amine
CID 170486445

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine (CID 130490884) is (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine is Cn1c(Cl)cnc1/C=C/CCN.
What is the InChIKey of (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine?
The InChIKey is VNPIJUWHXKSVNR-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H12ClN3/c1-12-7(9)6-11-8(12)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3/b4-2+.
What are the key properties of (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine?
(E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine has a molecular weight of 185.66 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-chloro-1-methylimidazol-2-yl)but-3-en-1-amine is sourced from PubChem (CID 130490884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).