butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride

C9H18ClNO2 — CID 174374169

IUPACbutane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride
SMILESC=CCN(C)C.CC(=O)C(C)=O.Cl
InChIInChI=1S/C5H11N.C4H6O2.ClH/c1-4-5-6(2)3;1-3(5)4(2)6;/h4H,1,5H2,2-3H3;1-2H3;1H
InChIKeyAVKTZWCNOYETJX-UHFFFAOYSA-N
MW207.70 g/mol
LogP1.32
Rot. Bonds3

About butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride

butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride (PubChem CID 174374169) has the molecular formula C9H18ClNO2 and a molecular weight of 207.70 g/mol. Its IUPAC name is butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Namebutane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride
PubChem CID174374169
Molecular FormulaC9H18ClNO2
Molecular Weight207.70 g/mol
Exact Mass207.10
IUPAC Namebutane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride
SMILESC=CCN(C)C.CC(=O)C(C)=O.Cl
InChIInChI=1S/C5H11N.C4H6O2.ClH/c1-4-5-6(2)3;1-3(5)4(2)6;/h4H,1,5H2,2-3H3;1-2H3;1H
InChIKeyAVKTZWCNOYETJX-UHFFFAOYSA-N
XLogP1.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride?
The IUPAC name of butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride (CID 174374169) is butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride is C=CCN(C)C.CC(=O)C(C)=O.Cl.
What is the InChIKey of butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride?
The InChIKey is AVKTZWCNOYETJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C4H6O2.ClH/c1-4-5-6(2)3;1-3(5)4(2)6;/h4H,1,5H2,2-3H3;1-2H3;1H.
What are the key properties of butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride?
butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride has a molecular weight of 207.70 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2,3-dione;N,N-dimethylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 174374169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).