[[(E)-but-1-enyl]amino]methyloxidanium

C5H12NO+ — CID 163632275

IUPAC[[(E)-but-1-enyl]amino]methyloxidanium
SMILESCC/C=C/NC[OH2+]
InChIInChI=1S/C5H11NO/c1-2-3-4-6-5-7/h3-4,6-7H,2,5H2,1H3/p+1/b4-3+
InChIKeyHXDVMNPYGVYXBM-ONEGZZNKSA-O
MW102.16 g/mol
LogP0.18
Rot. Bonds3

About [[(E)-but-1-enyl]amino]methyloxidanium

[[(E)-but-1-enyl]amino]methyloxidanium (PubChem CID 163632275) has the molecular formula C5H12NO+ and a molecular weight of 102.16 g/mol. Its IUPAC name is [[(E)-but-1-enyl]amino]methyloxidanium.

Molecular Properties

Compound Name[[(E)-but-1-enyl]amino]methyloxidanium
PubChem CID163632275
Molecular FormulaC5H12NO+
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Name[[(E)-but-1-enyl]amino]methyloxidanium
SMILESCC/C=C/NC[OH2+]
InChIInChI=1S/C5H11NO/c1-2-3-4-6-5-7/h3-4,6-7H,2,5H2,1H3/p+1/b4-3+
InChIKeyHXDVMNPYGVYXBM-ONEGZZNKSA-O
XLogP0.18
TPSA34.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(E)-but-1-enyl]amino]methyloxidanium?
The IUPAC name of [[(E)-but-1-enyl]amino]methyloxidanium (CID 163632275) is [[(E)-but-1-enyl]amino]methyloxidanium.
What is the SMILES notation for [[(E)-but-1-enyl]amino]methyloxidanium?
The canonical SMILES for [[(E)-but-1-enyl]amino]methyloxidanium is CC/C=C/NC[OH2+].
What is the InChIKey of [[(E)-but-1-enyl]amino]methyloxidanium?
The InChIKey is HXDVMNPYGVYXBM-ONEGZZNKSA-O. The full InChI is InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h3-4,6-7H,2,5H2,1H3/p+1/b4-3+.
What are the key properties of [[(E)-but-1-enyl]amino]methyloxidanium?
[[(E)-but-1-enyl]amino]methyloxidanium has a molecular weight of 102.16 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-but-1-enyl]amino]methyloxidanium is sourced from PubChem (CID 163632275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).