(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol

C9H19N3O — CID 166927748

IUPAC(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol
SMILESCN1CCN(C(O)/C=C/CN)CC1
InChIInChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-3,9,13H,4-8,10H2,1H3/b3-2+
InChIKeyICADIDUFSRMDNW-NSCUHMNNSA-N
MW185.27 g/mol
LogP-0.93
Rot. Bonds3

About (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol

(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol (PubChem CID 166927748) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol
PubChem CID166927748
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol
SMILESCN1CCN(C(O)/C=C/CN)CC1
InChIInChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-3,9,13H,4-8,10H2,1H3/b3-2+
InChIKeyICADIDUFSRMDNW-NSCUHMNNSA-N
XLogP-0.93
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol?
The IUPAC name of (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol (CID 166927748) is (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol.
What is the SMILES notation for (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol?
The canonical SMILES for (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol is CN1CCN(C(O)/C=C/CN)CC1.
What is the InChIKey of (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol?
The InChIKey is ICADIDUFSRMDNW-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H19N3O/c1-11-5-7-12(8-6-11)9(13)3-2-4-10/h2-3,9,13H,4-8,10H2,1H3/b3-2+.
What are the key properties of (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol?
(E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol has a molecular weight of 185.27 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-1-(4-methylpiperazin-1-yl)but-2-en-1-ol is sourced from PubChem (CID 166927748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).