formic acid;3-methylbut-2-en-2-amine

C6H13NO2 — CID 174774207

IUPACformic acid;3-methylbut-2-en-2-amine
SMILESCC(C)=C(C)N.O=CO
InChIInChI=1S/C5H11N.CH2O2/c1-4(2)5(3)6;2-1-3/h6H2,1-3H3;1H,(H,2,3)
InChIKeyHFSXYYUCIQSUHH-UHFFFAOYSA-N
MW131.17 g/mol
LogP0.96
Rot. Bonds

About formic acid;3-methylbut-2-en-2-amine

formic acid;3-methylbut-2-en-2-amine (PubChem CID 174774207) has the molecular formula C6H13NO2 and a molecular weight of 131.17 g/mol. Its IUPAC name is formic acid;3-methylbut-2-en-2-amine.

Molecular Properties

Compound Nameformic acid;3-methylbut-2-en-2-amine
PubChem CID174774207
Molecular FormulaC6H13NO2
Molecular Weight131.17 g/mol
Exact Mass131.09
IUPAC Nameformic acid;3-methylbut-2-en-2-amine
SMILESCC(C)=C(C)N.O=CO
InChIInChI=1S/C5H11N.CH2O2/c1-4(2)5(3)6;2-1-3/h6H2,1-3H3;1H,(H,2,3)
InChIKeyHFSXYYUCIQSUHH-UHFFFAOYSA-N
XLogP0.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.17
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze formic acid;3-methylbut-2-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetamide;formic acid
CID 19762194
acetamide;benzene;formic acid
CID 174948168
acetic acid;formic acid;methanamine
CID 174229487
hydroxyformaldehyde
CID 11672690
acetic acid;formic acid;hydrogen peroxide
CID 172718921
formamide;formic acid
CID 22670458
formic acid;methylmercury
CID 161039463
2,3-dimethylbutane-2,3-diol;formic acid
CID 57352201
acetic acid;formic acid;hydrate
CID 158162755
formic acid;titanium
CID 174303021
formic acid;nickel
CID 57484767
formic acid;neodymium
CID 174714539

Frequently Asked Questions

What is the IUPAC name of formic acid;3-methylbut-2-en-2-amine?
The IUPAC name of formic acid;3-methylbut-2-en-2-amine (CID 174774207) is formic acid;3-methylbut-2-en-2-amine.
What is the SMILES notation for formic acid;3-methylbut-2-en-2-amine?
The canonical SMILES for formic acid;3-methylbut-2-en-2-amine is CC(C)=C(C)N.O=CO.
What is the InChIKey of formic acid;3-methylbut-2-en-2-amine?
The InChIKey is HFSXYYUCIQSUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.CH2O2/c1-4(2)5(3)6;2-1-3/h6H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;3-methylbut-2-en-2-amine?
formic acid;3-methylbut-2-en-2-amine has a molecular weight of 131.17 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methylbut-2-en-2-amine is sourced from PubChem (CID 174774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).