butan-1-amine;prop-2-enoate

C7H14NO2- — CID 21324935

IUPACbutan-1-amine;prop-2-enoate
SMILESC=CC(=O)[O-].CCCCN
InChIInChI=1S/C4H11N.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h2-5H2,1H3;2H,1H2,(H,4,5)/p-1
InChIKeyPKQRELHNODUEDZ-UHFFFAOYSA-M
MW144.19 g/mol
LogP-0.33
Rot. Bonds3

About butan-1-amine;prop-2-enoate

butan-1-amine;prop-2-enoate (PubChem CID 21324935) has the molecular formula C7H14NO2- and a molecular weight of 144.19 g/mol. Its IUPAC name is butan-1-amine;prop-2-enoate.

Molecular Properties

Compound Namebutan-1-amine;prop-2-enoate
PubChem CID21324935
Molecular FormulaC7H14NO2-
Molecular Weight144.19 g/mol
Exact Mass144.10
IUPAC Namebutan-1-amine;prop-2-enoate
SMILESC=CC(=O)[O-].CCCCN
InChIInChI=1S/C4H11N.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h2-5H2,1H3;2H,1H2,(H,4,5)/p-1
InChIKeyPKQRELHNODUEDZ-UHFFFAOYSA-M
XLogP-0.33
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decan-1-amine;prop-2-enamide
CID 162009588
dodecan-1-amine;prop-2-enoic acid
CID 87328751
octadecan-1-amine;prop-2-enoic acid
CID 10427444
butan-1-amine;prop-1-ene
CID 87407220
bis(octan-1-ol);bis(prop-2-enoate);zirconium(2+)
CID 159808494
2-aminoethylazanium;prop-2-enoate
CID 118678416
magnesium;octadecanoate;prop-2-enoate
CID 22987518
copper(1+);octadecanoate;prop-2-enoate
CID 22987501
zinc;nonanoate;prop-2-enoate
CID 161232725
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
tetrakis(prop-2-enoate);tin(4+);trihexylalumane
CID 174668720

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;prop-2-enoate?
The IUPAC name of butan-1-amine;prop-2-enoate (CID 21324935) is butan-1-amine;prop-2-enoate.
What is the SMILES notation for butan-1-amine;prop-2-enoate?
The canonical SMILES for butan-1-amine;prop-2-enoate is C=CC(=O)[O-].CCCCN.
What is the InChIKey of butan-1-amine;prop-2-enoate?
The InChIKey is PKQRELHNODUEDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H11N.C3H4O2/c1-2-3-4-5;1-2-3(4)5/h2-5H2,1H3;2H,1H2,(H,4,5)/p-1.
What are the key properties of butan-1-amine;prop-2-enoate?
butan-1-amine;prop-2-enoate has a molecular weight of 144.19 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-amine;prop-2-enoate is sourced from PubChem (CID 21324935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).