3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen

C8H17NO — CID 142014431

IUPAC3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen
SMILESC=CCNC(C=O)C(C)C.[H][H]
InChIInChI=1S/C8H15NO.H2/c1-4-5-9-8(6-10)7(2)3;/h4,6-9H,1,5H2,2-3H3;1H
InChIKeyJIBOXCLFARYHFN-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.23
Rot. Bonds5

About 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen

3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen (PubChem CID 142014431) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen
PubChem CID142014431
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen
SMILESC=CCNC(C=O)C(C)C.[H][H]
InChIInChI=1S/C8H15NO.H2/c1-4-5-9-8(6-10)7(2)3;/h4,6-9H,1,5H2,2-3H3;1H
InChIKeyJIBOXCLFARYHFN-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen?
The IUPAC name of 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen (CID 142014431) is 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen.
What is the SMILES notation for 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen?
The canonical SMILES for 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen is C=CCNC(C=O)C(C)C.[H][H].
What is the InChIKey of 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen?
The InChIKey is JIBOXCLFARYHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.H2/c1-4-5-9-8(6-10)7(2)3;/h4,6-9H,1,5H2,2-3H3;1H.
What are the key properties of 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen?
3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen has a molecular weight of 143.23 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enylamino)butanal;molecular hydrogen is sourced from PubChem (CID 142014431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).