3-(butan-2-ylamino)but-2-enal

C8H15NO — CID 174853222

IUPAC3-(butan-2-ylamino)but-2-enal
SMILESCCC(C)NC(C)=CC=O
InChIInChI=1S/C8H15NO/c1-4-7(2)9-8(3)5-6-10/h5-7,9H,4H2,1-3H3
InChIKeyRBGWZMIJUODBAC-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.48
Rot. Bonds4

About 3-(butan-2-ylamino)but-2-enal

3-(butan-2-ylamino)but-2-enal (PubChem CID 174853222) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-(butan-2-ylamino)but-2-enal.

Molecular Properties

Compound Name3-(butan-2-ylamino)but-2-enal
PubChem CID174853222
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-(butan-2-ylamino)but-2-enal
SMILESCCC(C)NC(C)=CC=O
InChIInChI=1S/C8H15NO/c1-4-7(2)9-8(3)5-6-10/h5-7,9H,4H2,1-3H3
InChIKeyRBGWZMIJUODBAC-UHFFFAOYSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(butan-2-ylamino)but-2-enal with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylamino)but-2-enal?
The IUPAC name of 3-(butan-2-ylamino)but-2-enal (CID 174853222) is 3-(butan-2-ylamino)but-2-enal.
What is the SMILES notation for 3-(butan-2-ylamino)but-2-enal?
The canonical SMILES for 3-(butan-2-ylamino)but-2-enal is CCC(C)NC(C)=CC=O.
What is the InChIKey of 3-(butan-2-ylamino)but-2-enal?
The InChIKey is RBGWZMIJUODBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-7(2)9-8(3)5-6-10/h5-7,9H,4H2,1-3H3.
What are the key properties of 3-(butan-2-ylamino)but-2-enal?
3-(butan-2-ylamino)but-2-enal has a molecular weight of 141.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylamino)but-2-enal is sourced from PubChem (CID 174853222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).