2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal

C15H25N3O3 — CID 153395781

IUPAC2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal
SMILESCCCCNC.NCC(=O)O.O=C/C=C/c1cccnc1
InChIInChI=1S/C8H7NO.C5H13N.C2H5NO2/c10-6-2-4-8-3-1-5-9-7-8;1-3-4-5-6-2;3-1-2(4)5/h1-7H;6H,3-5H2,1-2H3;1,3H2,(H,4,5)/b4-2+;;
InChIKeyIBFQAQBOMIVACI-IKXJGISXSA-N
MW295.38 g/mol
LogP1.33
Rot. Bonds6

About 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal

2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal (PubChem CID 153395781) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal.

Molecular Properties

Compound Name2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal
PubChem CID153395781
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal
SMILESCCCCNC.NCC(=O)O.O=C/C=C/c1cccnc1
InChIInChI=1S/C8H7NO.C5H13N.C2H5NO2/c10-6-2-4-8-3-1-5-9-7-8;1-3-4-5-6-2;3-1-2(4)5/h1-7H;6H,3-5H2,1-2H3;1,3H2,(H,4,5)/b4-2+;;
InChIKeyIBFQAQBOMIVACI-IKXJGISXSA-N
XLogP1.33
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal?
The IUPAC name of 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal (CID 153395781) is 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal.
What is the SMILES notation for 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal?
The canonical SMILES for 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal is CCCCNC.NCC(=O)O.O=C/C=C/c1cccnc1.
What is the InChIKey of 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal?
The InChIKey is IBFQAQBOMIVACI-IKXJGISXSA-N. The full InChI is InChI=1S/C8H7NO.C5H13N.C2H5NO2/c10-6-2-4-8-3-1-5-9-7-8;1-3-4-5-6-2;3-1-2(4)5/h1-7H;6H,3-5H2,1-2H3;1,3H2,(H,4,5)/b4-2+;;.
What are the key properties of 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal?
2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal has a molecular weight of 295.38 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;N-methylbutan-1-amine;(E)-3-pyridin-3-ylprop-2-enal is sourced from PubChem (CID 153395781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).