(E)-3-(tert-butylamino)prop-2-enal

C7H13NO — CID 5325893

IUPAC(E)-3-(tert-butylamino)prop-2-enal
SMILESCC(C)(C)N/C=C/C=O
InChIInChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h4-6,8H,1-3H3/b5-4+
InChIKeyIIYAOGBVOZTIJV-SNAWJCMRSA-N
MW127.19 g/mol
LogP1.09
Rot. Bonds2

About (E)-3-(tert-butylamino)prop-2-enal

(E)-3-(tert-butylamino)prop-2-enal (PubChem CID 5325893) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (E)-3-(tert-butylamino)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(tert-butylamino)prop-2-enal
PubChem CID5325893
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(E)-3-(tert-butylamino)prop-2-enal
SMILESCC(C)(C)N/C=C/C=O
InChIInChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h4-6,8H,1-3H3/b5-4+
InChIKeyIIYAOGBVOZTIJV-SNAWJCMRSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.09
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(tert-butylamino)prop-2-enal?
The IUPAC name of (E)-3-(tert-butylamino)prop-2-enal (CID 5325893) is (E)-3-(tert-butylamino)prop-2-enal.
What is the SMILES notation for (E)-3-(tert-butylamino)prop-2-enal?
The canonical SMILES for (E)-3-(tert-butylamino)prop-2-enal is CC(C)(C)N/C=C/C=O.
What is the InChIKey of (E)-3-(tert-butylamino)prop-2-enal?
The InChIKey is IIYAOGBVOZTIJV-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)8-5-4-6-9/h4-6,8H,1-3H3/b5-4+.
What are the key properties of (E)-3-(tert-butylamino)prop-2-enal?
(E)-3-(tert-butylamino)prop-2-enal has a molecular weight of 127.19 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(tert-butylamino)prop-2-enal is sourced from PubChem (CID 5325893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).