bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride

C12H28ClN3O3 — CID 173340829

IUPACbis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
SMILESC=CC(=O)NC(C)(C)CC(=O)O.CNC.CNC.Cl
InChIInChI=1S/C8H13NO3.2C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*3H,1-2H3;1H
InChIKeyRYIPVIIIPXVONL-UHFFFAOYSA-N
MW297.83 g/mol
LogP0.63
Rot. Bonds4

About bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride

bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride (PubChem CID 173340829) has the molecular formula C12H28ClN3O3 and a molecular weight of 297.83 g/mol. Its IUPAC name is bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Namebis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
PubChem CID173340829
Molecular FormulaC12H28ClN3O3
Molecular Weight297.83 g/mol
Exact Mass297.18
IUPAC Namebis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
SMILESC=CC(=O)NC(C)(C)CC(=O)O.CNC.CNC.Cl
InChIInChI=1S/C8H13NO3.2C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*3H,1-2H3;1H
InChIKeyRYIPVIIIPXVONL-UHFFFAOYSA-N
XLogP0.63
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Acrylamido-3-methylbutyric acid
CID 324199
2-[(Prop-2-enoylamino)methyl]butanoic acid
CID 19706109
2-Methyl-3-(prop-2-enoylamino)butanoic acid
CID 20213788
3-Methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 88102360
Dimethyl-bis(prop-2-enyl)azanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418729
Dimethylazanium;3-methyl-3-(prop-2-enoylamino)butanoic acid;chloride
CID 88418747
CID 88434283
CID 88434283
N,N-dimethylprop-2-enamide;3-methyl-3-(prop-2-enoylamino)butanoic acid
CID 160552598
2,3-Dimethyl-3-(prop-2-enoylamino)butanoic acid
CID 169861065
Bis(dimethyl-bis(prop-2-enyl)azanium);3-methyl-3-(prop-2-enoylamino)butanoate;chloride
CID 173340839
N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
CID 173340844
Sodium;hydride;3-methyl-3-(prop-2-enoylamino)butanoic acid
CID 173347312

Frequently Asked Questions

What is the IUPAC name of bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The IUPAC name of bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride (CID 173340829) is bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride.
What is the SMILES notation for bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The canonical SMILES for bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride is C=CC(=O)NC(C)(C)CC(=O)O.CNC.CNC.Cl.
What is the InChIKey of bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The InChIKey is RYIPVIIIPXVONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.2C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;2*1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);2*3H,1-2H3;1H.
What are the key properties of bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylmethanamine);3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 173340829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).