N-buta-1,3-dien-2-ylpropan-1-imine

C7H11N — CID 91165860

IUPACN-buta-1,3-dien-2-ylpropan-1-imine
SMILESC=CC(=C)/N=C/CC
InChIInChI=1S/C7H11N/c1-4-6-8-7(3)5-2/h5-6H,2-4H2,1H3/b8-6+
InChIKeyXLOZLXKDYFVISC-SOFGYWHQSA-N
MW109.17 g/mol
LogP2.17
Rot. Bonds3

About N-buta-1,3-dien-2-ylpropan-1-imine

N-buta-1,3-dien-2-ylpropan-1-imine (PubChem CID 91165860) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is N-buta-1,3-dien-2-ylpropan-1-imine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-ylpropan-1-imine
PubChem CID91165860
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC NameN-buta-1,3-dien-2-ylpropan-1-imine
SMILESC=CC(=C)/N=C/CC
InChIInChI=1S/C7H11N/c1-4-6-8-7(3)5-2/h5-6H,2-4H2,1H3/b8-6+
InChIKeyXLOZLXKDYFVISC-SOFGYWHQSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Propen-1-amine, N-propylidene-
CID 12231234
(1E)-N-(Prop-1-en-1-yl)propan-1-imine
CID 54113889
N-prop-2-enylbutan-1-imine
CID 12231235
N-[(E)-prop-1-enyl]propan-1-imine
CID 12603153
N-prop-1-en-2-ylethanimine
CID 13099162
N-prop-1-en-2-ylpropan-1-imine
CID 13099163
N-[(E)-but-2-en-2-yl]ethanimine
CID 18719779
N-but-2-en-2-ylethanimine
CID 20749343
N-but-2-en-2-ylpropan-1-imine
CID 21054927
N-[(1Z)-buta-1,3-dienyl]ethanimine
CID 59085283
N-buta-1,3-dienylethanimine
CID 72511756
N-[(Z)-but-2-en-2-yl]prop-2-en-1-imine
CID 88267194

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-ylpropan-1-imine?
The IUPAC name of N-buta-1,3-dien-2-ylpropan-1-imine (CID 91165860) is N-buta-1,3-dien-2-ylpropan-1-imine.
What is the SMILES notation for N-buta-1,3-dien-2-ylpropan-1-imine?
The canonical SMILES for N-buta-1,3-dien-2-ylpropan-1-imine is C=CC(=C)/N=C/CC.
What is the InChIKey of N-buta-1,3-dien-2-ylpropan-1-imine?
The InChIKey is XLOZLXKDYFVISC-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H11N/c1-4-6-8-7(3)5-2/h5-6H,2-4H2,1H3/b8-6+.
What are the key properties of N-buta-1,3-dien-2-ylpropan-1-imine?
N-buta-1,3-dien-2-ylpropan-1-imine has a molecular weight of 109.17 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-ylpropan-1-imine is sourced from PubChem (CID 91165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).