2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride

C8H16ClN — CID 18427305

IUPAC2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]C(C)(C)C=C.[Cl-]
InChIInChI=1S/C8H15N.ClH/c1-5-7-9-8(3,4)6-2;/h5-6,9H,1-2,7H2,3-4H3;1H
InChIKeyDNQRIWYNCRDQNZ-UHFFFAOYSA-N
MW161.68 g/mol
LogP-2.30
Rot. Bonds4

About 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride

2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride (PubChem CID 18427305) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride
PubChem CID18427305
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride
SMILESC=CC[NH2+]C(C)(C)C=C.[Cl-]
InChIInChI=1S/C8H15N.ClH/c1-5-7-9-8(3,4)6-2;/h5-6,9H,1-2,7H2,3-4H3;1H
InChIKeyDNQRIWYNCRDQNZ-UHFFFAOYSA-N
XLogP-2.30
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride?
The IUPAC name of 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride (CID 18427305) is 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride.
What is the SMILES notation for 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride?
The canonical SMILES for 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride is C=CC[NH2+]C(C)(C)C=C.[Cl-].
What is the InChIKey of 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride?
The InChIKey is DNQRIWYNCRDQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.ClH/c1-5-7-9-8(3,4)6-2;/h5-6,9H,1-2,7H2,3-4H3;1H.
What are the key properties of 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride?
2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride has a molecular weight of 161.68 g/mol, XLogP of -2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl(prop-2-enyl)azanium chloride is sourced from PubChem (CID 18427305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).