N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine

C8H13N — CID 123817501

IUPACN-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C(C)=C\N=C\C
InChIInChI=1S/C8H13N/c1-5-9-6-8(4)7(2)3/h5-6H,2H2,1,3-4H3/b8-6-,9-5+
InChIKeyDPQFLOUYCLQRRU-POEMVANMSA-N
MW123.20 g/mol
LogP2.56
Rot. Bonds2

About N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine

N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine (PubChem CID 123817501) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine.

Molecular Properties

Compound NameN-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine
PubChem CID123817501
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC NameN-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine
SMILESC=C(C)/C(C)=C\N=C\C
InChIInChI=1S/C8H13N/c1-5-9-6-8(4)7(2)3/h5-6H,2H2,1,3-4H3/b8-6-,9-5+
InChIKeyDPQFLOUYCLQRRU-POEMVANMSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine?
The IUPAC name of N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine (CID 123817501) is N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine.
What is the SMILES notation for N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine?
The canonical SMILES for N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine is C=C(C)/C(C)=C\N=C\C.
What is the InChIKey of N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine?
The InChIKey is DPQFLOUYCLQRRU-POEMVANMSA-N. The full InChI is InChI=1S/C8H13N/c1-5-9-6-8(4)7(2)3/h5-6H,2H2,1,3-4H3/b8-6-,9-5+.
What are the key properties of N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine?
N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-2,3-dimethylbuta-1,3-dienyl]ethanimine is sourced from PubChem (CID 123817501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).