N-(3-methylbuta-1,3-dienyl)ethanimine

C7H11N — CID 123297496

IUPACN-(3-methylbuta-1,3-dienyl)ethanimine
SMILESC=C(C)C=C/N=C/C
InChIInChI=1S/C7H11N/c1-4-8-6-5-7(2)3/h4-6H,2H2,1,3H3/b6-5?,8-4+
InChIKeyNBHOIYJOOLKJCG-KEFBPMMISA-N
MW109.17 g/mol
LogP2.17
Rot. Bonds2

About N-(3-methylbuta-1,3-dienyl)ethanimine

N-(3-methylbuta-1,3-dienyl)ethanimine (PubChem CID 123297496) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is N-(3-methylbuta-1,3-dienyl)ethanimine.

Molecular Properties

Compound NameN-(3-methylbuta-1,3-dienyl)ethanimine
PubChem CID123297496
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC NameN-(3-methylbuta-1,3-dienyl)ethanimine
SMILESC=C(C)C=C/N=C/C
InChIInChI=1S/C7H11N/c1-4-8-6-5-7(2)3/h4-6H,2H2,1,3H3/b6-5?,8-4+
InChIKeyNBHOIYJOOLKJCG-KEFBPMMISA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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

N-[(1Z)-2-methylbuta-1,3-dienyl]ethanimidoyl fluoride
CID 88061450
2-fluoro-N-[(1Z)-3-methylidenepenta-1,4-dienyl]ethanimine
CID 123607072
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]ethanimine
CID 144826258
(Z)-N-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]ethanimine
CID 153554227
N-[(1Z)-3-(trifluoromethyl)buta-1,3-dienyl]ethanimine
CID 142182118
N-[(Z)-but-1-enyl]-2-fluoroethanimine
CID 142996602
N-[(E)-prop-1-enyl]ethanimine
CID 13099165
N-[(E)-3-methylbut-1-enyl]ethanimine
CID 14792735
N-(2-methylprop-1-enyl)prop-2-en-1-imine
CID 15632335
4-methylidene-3H-pyridine
CID 17943830
N-but-1-enylpropan-1-imine
CID 53828011
N-but-1-enylbutan-1-imine
CID 53833808

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbuta-1,3-dienyl)ethanimine?
The IUPAC name of N-(3-methylbuta-1,3-dienyl)ethanimine (CID 123297496) is N-(3-methylbuta-1,3-dienyl)ethanimine.
What is the SMILES notation for N-(3-methylbuta-1,3-dienyl)ethanimine?
The canonical SMILES for N-(3-methylbuta-1,3-dienyl)ethanimine is C=C(C)C=C/N=C/C.
What is the InChIKey of N-(3-methylbuta-1,3-dienyl)ethanimine?
The InChIKey is NBHOIYJOOLKJCG-KEFBPMMISA-N. The full InChI is InChI=1S/C7H11N/c1-4-8-6-5-7(2)3/h4-6H,2H2,1,3H3/b6-5?,8-4+.
What are the key properties of N-(3-methylbuta-1,3-dienyl)ethanimine?
N-(3-methylbuta-1,3-dienyl)ethanimine has a molecular weight of 109.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbuta-1,3-dienyl)ethanimine is sourced from PubChem (CID 123297496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).