3-[butyl(methyl)amino]prop-2-enoic acid

C8H15NO2 — CID 79889274

IUPAC3-[butyl(methyl)amino]prop-2-enoic acid
SMILESCCCCN(C)C=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-4-6-9(2)7-5-8(10)11/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyVASXUXADXWHVQH-UHFFFAOYSA-N
MW157.21 g/mol
LogP1.32
Rot. Bonds5

About 3-[butyl(methyl)amino]prop-2-enoic acid

3-[butyl(methyl)amino]prop-2-enoic acid (PubChem CID 79889274) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is 3-[butyl(methyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[butyl(methyl)amino]prop-2-enoic acid
PubChem CID79889274
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name3-[butyl(methyl)amino]prop-2-enoic acid
SMILESCCCCN(C)C=CC(=O)O
InChIInChI=1S/C8H15NO2/c1-3-4-6-9(2)7-5-8(10)11/h5,7H,3-4,6H2,1-2H3,(H,10,11)
InChIKeyVASXUXADXWHVQH-UHFFFAOYSA-N
XLogP1.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxyethyl(methyl)amino]prop-2-enoic acid
CID 79896673
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
3-(dipropylamino)prop-2-enoic acid
CID 79889518
but-2-enedioic acid;undecane
CID 157202832
3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]prop-2-enoic acid
CID 79897297
(E)-but-2-enoic acid;2-[butyl(2-hydroxyethyl)amino]ethanol
CID 173031505
(Z)-but-2-enedioic acid;bis(N,N-dipropylpropan-1-amine)
CID 173189051
but-2-enoic acid;tetracosane
CID 159276528
methyl 3-[methyl(propyl)amino]prop-2-enoate
CID 79889861
3-[bis(hex-2-enyl)amino]prop-2-enoic acid
CID 87504568
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
N,N-dimethylbutan-1-amine;propanoic acid
CID 173099075

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(methyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[butyl(methyl)amino]prop-2-enoic acid (CID 79889274) is 3-[butyl(methyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[butyl(methyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[butyl(methyl)amino]prop-2-enoic acid is CCCCN(C)C=CC(=O)O.
What is the InChIKey of 3-[butyl(methyl)amino]prop-2-enoic acid?
The InChIKey is VASXUXADXWHVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-6-9(2)7-5-8(10)11/h5,7H,3-4,6H2,1-2H3,(H,10,11).
What are the key properties of 3-[butyl(methyl)amino]prop-2-enoic acid?
3-[butyl(methyl)amino]prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(methyl)amino]prop-2-enoic acid is sourced from PubChem (CID 79889274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).