(2S)-3-methyl-2-(prop-2-enylamino)butanal

C8H15NO — CID 55299661

IUPAC(2S)-3-methyl-2-(prop-2-enylamino)butanal
SMILESC=CCN[C@H](C=O)C(C)C
InChIInChI=1S/C8H15NO/c1-4-5-9-8(6-10)7(2)3/h4,6-9H,1,5H2,2-3H3/t8-/m1/s1
InChIKeyLETCKHSOTDZWGZ-MRVPVSSYSA-N
MW141.21 g/mol
LogP0.99
Rot. Bonds5

About (2S)-3-methyl-2-(prop-2-enylamino)butanal

(2S)-3-methyl-2-(prop-2-enylamino)butanal (PubChem CID 55299661) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-(prop-2-enylamino)butanal.

Molecular Properties

Compound Name(2S)-3-methyl-2-(prop-2-enylamino)butanal
PubChem CID55299661
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name(2S)-3-methyl-2-(prop-2-enylamino)butanal
SMILESC=CCN[C@H](C=O)C(C)C
InChIInChI=1S/C8H15NO/c1-4-5-9-8(6-10)7(2)3/h4,6-9H,1,5H2,2-3H3/t8-/m1/s1
InChIKeyLETCKHSOTDZWGZ-MRVPVSSYSA-N
XLogP0.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.99
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 (2S)-3-methyl-2-(prop-2-enylamino)butanal?
The IUPAC name of (2S)-3-methyl-2-(prop-2-enylamino)butanal (CID 55299661) is (2S)-3-methyl-2-(prop-2-enylamino)butanal.
What is the SMILES notation for (2S)-3-methyl-2-(prop-2-enylamino)butanal?
The canonical SMILES for (2S)-3-methyl-2-(prop-2-enylamino)butanal is C=CCN[C@H](C=O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(prop-2-enylamino)butanal?
The InChIKey is LETCKHSOTDZWGZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-5-9-8(6-10)7(2)3/h4,6-9H,1,5H2,2-3H3/t8-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(prop-2-enylamino)butanal?
(2S)-3-methyl-2-(prop-2-enylamino)butanal has a molecular weight of 141.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(prop-2-enylamino)butanal is sourced from PubChem (CID 55299661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).